diff --git a/.gitignore b/.gitignore index 1a7c07d..6937180 100644 --- a/.gitignore +++ b/.gitignore @@ -1 +1 @@ -codes/classes \ No newline at end of file +.vscode/settings.json \ No newline at end of file diff --git a/.vscode/settings.json b/.vscode/settings.json deleted file mode 100644 index 9820e77..0000000 --- a/.vscode/settings.json +++ /dev/null @@ -1,11 +0,0 @@ -{ - "python.linting.flake8Enabled": true, - "python.linting.enabled": true, - "git.ignoreLimitWarning": true, - "jupyter.kernels.filter": [ - { - "path": "~/micromamba/envs/ei-spectra-predictions/bin/python", - "type": "pythonEnvironment" - } - ] -} \ No newline at end of file diff --git a/analysis/data/experimental/RECETOX_GC-EI_MS_20201028.msp b/analysis/data/experimental/RECETOX_GC-EI_MS_20201028.msp index 0cd4ad7..b03f1c4 100644 --- a/analysis/data/experimental/RECETOX_GC-EI_MS_20201028.msp +++ b/analysis/data/experimental/RECETOX_GC-EI_MS_20201028.msp @@ -4,6 +4,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2876 PRECURSORMZ: 264.16858 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C20H12 INCHIKEY: CSHWQDPOILHKBI-AQZSQYOVSA-N @@ -57,6 +58,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2886.9 PRECURSORMZ: 252.09323 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C20H12 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N @@ -96,6 +98,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1827.1 PRECURSORMZ: 188.14029 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H10 INCHIKEY: YNPNZTXNASCQKK-LHNTUAQVSA-N @@ -133,6 +136,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1832.9 PRECURSORMZ: 178.0775 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H10 INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N @@ -172,6 +176,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1844.4 PRECURSORMZ: 178.07754 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H10 INCHIKEY: MWPLVEDNUUSJAV-UHFFFAOYSA-N @@ -213,6 +218,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1501 PRECURSORMZ: 152.06192 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H8 INCHIKEY: HXGDTGSAIMULJN-UHFFFAOYSA-N @@ -252,6 +258,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1528.3 PRECURSORMZ: 154.07741 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H10 INCHIKEY: CWRYPZZKDGJXCA-UHFFFAOYSA-N @@ -290,6 +297,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2102.7 PRECURSORMZ: 202.07756 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C16H10 INCHIKEY: GVEPBJHOBDJJJI-UHFFFAOYSA-N @@ -327,6 +335,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2154.5 PRECURSORMZ: 202.07759 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C16H10 INCHIKEY: BBEAQIROQSPTKN-UHFFFAOYSA-N @@ -363,6 +372,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2207.5 PRECURSORMZ: 230.10886 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H14 INCHIKEY: XJKSTNDFUHDPQJ-UHFFFAOYSA-N @@ -408,6 +418,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2236.2 PRECURSORMZ: 234.14029 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H18 INCHIKEY: NXLOLUFNDSBYTP-UHFFFAOYSA-N @@ -471,6 +482,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2419.3 PRECURSORMZ: 234.04965 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C16H10S INCHIKEY: YEUHHUCOSQOCIX-UHFFFAOYSA-N @@ -514,6 +526,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2257.5 PRECURSORMZ: 216.09326 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C17H12 INCHIKEY: HAPOJKSPCGLOOD-UHFFFAOYSA-N @@ -555,6 +568,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2407.2 PRECURSORMZ: 226.07765 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H10 INCHIKEY: YEIHPPOCKIHUQJ-UHFFFAOYSA-N @@ -593,6 +607,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2463.8 PRECURSORMZ: 228.09323 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H12 INCHIKEY: SLGBZMMZGDRARJ-UHFFFAOYSA-N @@ -634,6 +649,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2470 PRECURSORMZ: 228.09334 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H12 INCHIKEY: WDECIBYCCFPHNR-UHFFFAOYSA-N @@ -679,6 +695,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2770 PRECURSORMZ: 252.09328 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C20H12 INCHIKEY: FTOVXSOBNPWTSH-UHFFFAOYSA-N @@ -715,6 +732,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2777.2 PRECURSORMZ: 252.09329 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C20H12 INCHIKEY: HAXBIWFMXWRORI-UHFFFAOYSA-N @@ -753,6 +771,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2844 PRECURSORMZ: 252.09329 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C20H12 INCHIKEY: TXVHTIQJNYSSKO-UHFFFAOYSA-N @@ -796,6 +815,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2858 PRECURSORMZ: 252.09325 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C20H12 INCHIKEY: FMMWHPNWAFZXNH-UHFFFAOYSA-N @@ -840,6 +860,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 3177 PRECURSORMZ: 276.09332 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H12 INCHIKEY: SXQBHARYMNFBPS-UHFFFAOYSA-N @@ -882,6 +903,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 3243.5 PRECURSORMZ: 276.09338 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H12 INCHIKEY: GYFAGKUZYNFMBN-UHFFFAOYSA-N @@ -922,6 +944,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 3283.5 PRECURSORMZ: 276.09341 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H12 INCHIKEY: YFIJJNAKSZUOLT-UHFFFAOYSA-N @@ -1009,6 +1032,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 3190.5 PRECURSORMZ: 278.10898 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H14 INCHIKEY: LHRCREOYAASXPZ-UHFFFAOYSA-N @@ -1051,6 +1075,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 3652.6 PRECURSORMZ: 300.09329 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C24H12 INCHIKEY: VPUGDVKSAQVFFS-UHFFFAOYSA-N @@ -1119,6 +1144,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2379.7 PRECURSORMZ: 360.62118 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H9Cl5O INCHIKEY: UOAMTSKGCBMZTC-UHFFFAOYSA-N @@ -1207,6 +1233,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1659.6 PRECURSORMZ: 182.07237 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C13H10O INCHIKEY: RWCCWEUUXYIKHB-UHFFFAOYSA-N @@ -1253,6 +1280,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1497.8 PRECURSORMZ: 180.11436 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C11H16O2 INCHIKEY: MRBKEAMVRSLQPH-UHFFFAOYSA-N @@ -1322,6 +1350,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1516.1 PRECURSORMZ: 220.18211 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C15H24O INCHIKEY: NLZUEZXRPGMBCV-UHFFFAOYSA-N @@ -1384,6 +1413,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2541.5 PRECURSORMZ: 315.1131 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C17H18ClN3O INCHIKEY: OCWYEMOEOGEQAN-UHFFFAOYSA-N @@ -1495,6 +1525,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1786.6 PRECURSORMZ: 196.08788 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H12O INCHIKEY: WXPWZZHELZEVPO-UHFFFAOYSA-N @@ -1540,6 +1571,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1677.9 PRECURSORMZ: 327.77258 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C6H3Br3O INCHIKEY: BSWWXRFVMJHFBN-UHFFFAOYSA-N @@ -1645,6 +1677,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1755.7 PRECURSORMZ: 205.96413 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C6H4Cl2N2O2 INCHIKEY: BIXZHMJUSMUDOQ-UHFFFAOYSA-N @@ -1760,6 +1793,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1967.3 PRECURSORMZ: 192.09314 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C15H12 INCHIKEY: DOWJXOHBNXRUOD-UHFFFAOYSA-N @@ -1807,6 +1841,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2122.8 PRECURSORMZ: 287.95074 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H7Cl3O2 INCHIKEY: XEFQLINVKFYRCS-UHFFFAOYSA-N @@ -1920,6 +1955,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2085.6 PRECURSORMZ: 225.0898 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C13H11N3O INCHIKEY: MCPKSFINULVDNX-UHFFFAOYSA-N @@ -1969,6 +2005,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2079 PRECURSORMZ: 254.16666 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H22O INCHIKEY: HEOCBCNFKCOKBX-SDNWHVSQSA-N @@ -2107,6 +2144,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2652.8 PRECURSORMZ: 357.16022 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C20H24ClN3O INCHIKEY: UWSMKYBKUPAEJQ-UHFFFAOYSA-N @@ -2167,6 +2205,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2571.9 PRECURSORMZ: 323.19928 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C20H25N3O INCHIKEY: IYAZLDLPUNDVAG-UHFFFAOYSA-N @@ -2204,6 +2243,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2336.9 PRECURSORMZ: 303.90103 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl4O INCHIKEY: PDMFRPIFZAKMLH-UHFFFAOYSA-N @@ -2275,6 +2315,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2425.2 PRECURSORMZ: 391.80484 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H3Cl7 INCHIKEY: PYZHTHZEHQHHEN-UHFFFAOYSA-N @@ -2406,6 +2447,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1796.7 PRECURSORMZ: 255.96082 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H7Cl3 INCHIKEY: IHIDFKLAWYPTKB-UHFFFAOYSA-N @@ -2480,6 +2522,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2473 PRECURSORMZ: 425.76611 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H2Cl8 INCHIKEY: HHXNVASVVVNNDG-UHFFFAOYSA-N @@ -2689,6 +2732,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2586.7 PRECURSORMZ: 512.64551 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10Cl12 INCHIKEY: GVYLCNUFSHDAAW-UHFFFAOYSA-N @@ -2796,6 +2840,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1775.6 PRECURSORMZ: 271.0274 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C6H6Cl6 INCHIKEY: JLYXXMFPNIAWKQ-CDRYSYESSA-N @@ -2885,6 +2930,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1732.4 PRECURSORMZ: 281.05096 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C6H6Cl6 INCHIKEY: JLYXXMFPNIAWKQ-SHFUYGGZSA-N @@ -2967,6 +3013,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1798 PRECURSORMZ: 281.05078 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C6H6Cl6 INCHIKEY: JLYXXMFPNIAWKQ-GNIYUCBRSA-N @@ -3054,6 +3101,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1842.6 PRECURSORMZ: 281.05093 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C6H6Cl6 INCHIKEY: JLYXXMFPNIAWKQ-GPIVLXJGSA-N @@ -3138,6 +3186,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1865.9 PRECURSORMZ: 281.05087 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C6H6Cl6 INCHIKEY: JLYXXMFPNIAWKQ-DCLYFUHFSA-N @@ -3224,6 +3273,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1554.6 PRECURSORMZ: 247.85138 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C6HCl5 INCHIKEY: CEOCDNVZRAIOQZ-UHFFFAOYSA-N @@ -3296,6 +3346,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1744.5 PRECURSORMZ: 281.81253 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C6Cl6 INCHIKEY: CKAPSXZOOQJIBF-UHFFFAOYSA-N @@ -3366,6 +3417,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2107.7 PRECURSORMZ: 315.93729 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H8Cl4 INCHIKEY: ZDYJWDIWLRZXDB-UHFFFAOYSA-N @@ -3439,6 +3491,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2185.6 PRECURSORMZ: 301.05832 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H10Cl4 INCHIKEY: JWBOIMRXGHLCPP-UHFFFAOYSA-N @@ -3504,6 +3557,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2336.2 PRECURSORMZ: 321.92813 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H9Cl5 INCHIKEY: CVUGPAFCQJIYDT-UHFFFAOYSA-N @@ -3591,6 +3645,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2339.3 PRECURSORMZ: 319.89587 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl4O2 INCHIKEY: QIKHBBZEUNSCAF-UHFFFAOYSA-N @@ -3677,6 +3732,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1905.2 PRECURSORMZ: 255.96072 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H7Cl3 INCHIKEY: BZTYNSQSZHARAZ-UHFFFAOYSA-N @@ -3737,6 +3793,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2135 PRECURSORMZ: 323.88284 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H5Cl5 INCHIKEY: LAHWLEDBADHJGA-UHFFFAOYSA-N @@ -3838,6 +3895,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2262.5 PRECURSORMZ: 323.88257 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H5Cl5 INCHIKEY: SXZSFWHOSHAKMN-UHFFFAOYSA-N @@ -3916,6 +3974,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2356.3 PRECURSORMZ: 357.84372 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl6 INCHIKEY: RPUMZMSNLZHIGZ-UHFFFAOYSA-N @@ -4030,6 +4089,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2293.5 PRECURSORMZ: 367.8283 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl6 INCHIKEY: MVWHGTYKUMDIHL-UHFFFAOYSA-N @@ -4168,6 +4228,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2504.8 PRECURSORMZ: 391.80481 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H3Cl7 INCHIKEY: WBHQEUPUMONIKF-UHFFFAOYSA-N @@ -4310,6 +4371,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1967.4 PRECURSORMZ: 289.92169 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H6Cl4 INCHIKEY: HCWZEPKLWVAEOV-UHFFFAOYSA-N @@ -4401,6 +4463,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1958 PRECURSORMZ: 289.92172 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H6Cl4 INCHIKEY: CKUBKYSLNCKBOI-UHFFFAOYSA-N @@ -4482,6 +4545,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1964.7 PRECURSORMZ: 289.92172 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H6Cl4 INCHIKEY: HDULUCZRGGWTMZ-UHFFFAOYSA-N @@ -4553,6 +4617,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2134.2 PRECURSORMZ: 323.88272 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H5Cl5 INCHIKEY: SUOAMBOBSWRMNQ-UHFFFAOYSA-N @@ -4662,6 +4727,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2258.7 PRECURSORMZ: 323.88266 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H5Cl5 INCHIKEY: BQENMISTWGTJIJ-UHFFFAOYSA-N @@ -4740,6 +4806,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2316.2 PRECURSORMZ: 323.88278 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H5Cl5 INCHIKEY: MXVAYAXIPRGORY-UHFFFAOYSA-N @@ -4819,6 +4886,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2305.4 PRECURSORMZ: 357.84381 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl6 INCHIKEY: PITHIPNORFGJPI-UHFFFAOYSA-N @@ -4931,6 +4999,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2357.8 PRECURSORMZ: 357.84369 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl6 INCHIKEY: JHJMZCXLJXRCHK-UHFFFAOYSA-N @@ -5055,6 +5124,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2356.1 PRECURSORMZ: 357.84381 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl6 INCHIKEY: HAZQOLYHFUUJJN-UHFFFAOYSA-N @@ -5172,6 +5242,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2360.8 PRECURSORMZ: 357.84372 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl6 INCHIKEY: ZAGRQXMWMRUYRB-UHFFFAOYSA-N @@ -5256,6 +5327,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2504.6 PRECURSORMZ: 391.8049 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H3Cl7 INCHIKEY: SSTJUBQGYXNFFP-UHFFFAOYSA-N @@ -5388,6 +5460,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2097 PRECURSORMZ: 286.00912 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C19H24O3 INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N @@ -5463,6 +5536,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2102.2 PRECURSORMZ: 299.06155 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C19H24O3 INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N @@ -5547,6 +5621,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2394.5 PRECURSORMZ: 338.18805 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H26O3 INCHIKEY: VEMKTZHHVJILDY-WOJBJXKFSA-N @@ -5641,6 +5716,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2407.6 PRECURSORMZ: 326.96612 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H26O3 INCHIKEY: VEMKTZHHVJILDY-VQTJNVASSA-N @@ -5720,6 +5796,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2448.8 PRECURSORMZ: 327.03519 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C19H25NO4 INCHIKEY: CXBMCYHAMVGWJQ-HUUCEWRRSA-N @@ -5781,6 +5858,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2468 PRECURSORMZ: 327.03525 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C19H25NO4 INCHIKEY: CXBMCYHAMVGWJQ-CABCVRRESA-N @@ -5823,6 +5901,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2464.2 PRECURSORMZ: 355.06982 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C23H22ClF3O2 INCHIKEY: OMFRMAHOUUJSGP-IRHGGOMRSA-N @@ -5864,6 +5943,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2481.2 PRECURSORMZ: 349.16678 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H23NO3 INCHIKEY: XQUXKZZNEFRCAW-UHFFFAOYSA-N @@ -5953,6 +6033,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2517.1 PRECURSORMZ: 344.97644 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C23H26O3 INCHIKEY: SBNFWQZLDJGRLK-SFTDATJTSA-N @@ -6035,6 +6116,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2532.4 PRECURSORMZ: 344.97592 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C23H26O3 INCHIKEY: SBNFWQZLDJGRLK-UHFFFAOYSA-N @@ -6110,6 +6192,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2652.8 PRECURSORMZ: 375.18237 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C24H25NO3 INCHIKEY: FJDPATXIBIBRIM-UHFFFAOYSA-N @@ -6199,6 +6282,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2656.7 PRECURSORMZ: 365.31995 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C24H25NO3 INCHIKEY: FJDPATXIBIBRIM-QFMSAKRMSA-N @@ -6283,6 +6367,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2833.7 PRECURSORMZ: 451.1593 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C26H23F2NO4 INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N @@ -6376,6 +6461,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2862.3 PRECURSORMZ: 451.15881 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C26H23F2NO4 INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N @@ -6457,6 +6543,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2945 PRECURSORMZ: 419.1279 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C25H22ClNO3 INCHIKEY: NYPJDWWKZLNGGM-RPWUZVMVSA-N @@ -6542,6 +6629,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2965.3 PRECURSORMZ: 419.12869 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C25H22ClNO3 INCHIKEY: NYPJDWWKZLNGGM-UHFFFAOYSA-N @@ -6644,6 +6732,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 3045.5 PRECURSORMZ: 489.12466 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H19Br2NO3 INCHIKEY: OWZREIFADZCYQD-NSHGMRRFSA-N @@ -6808,6 +6897,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1968.1 PRECURSORMZ: 307.92197 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C9H11Cl3NO4P INCHIKEY: OTMOUPHCTWPNSL-UHFFFAOYSA-N @@ -6921,6 +7011,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2585.3 PRECURSORMZ: 449.1003 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C23H19ClF3NO3 INCHIKEY: ZXQYGBMAQZUVMI-GCMPRSNUSA-N @@ -6982,6 +7073,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1811.8 PRECURSORMZ: 383.08758 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C17H14ClF7O2 INCHIKEY: ZFHGXWPMULPQSE-WTKPLQERSA-N @@ -7028,6 +7120,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1902.5 PRECURSORMZ: 338.04614 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C15H12Cl2F4O2 INCHIKEY: DDVNRFNDOPPVQJ-HQJQHLMTSA-N @@ -7103,6 +7196,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2686.3 PRECURSORMZ: 375.05478 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C21H20Cl2O3 INCHIKEY: RLLPVAHGXHCWKJ-HKUYNNGSSA-N @@ -7158,6 +7252,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2701.9 PRECURSORMZ: 375.05478 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C21H20Cl2O3 INCHIKEY: RLLPVAHGXHCWKJ-MJGOQNOKSA-N @@ -7217,6 +7312,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2071.8 PRECURSORMZ: 285.00964 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C19H26O3 INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N @@ -7288,6 +7384,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2075.1 PRECURSORMZ: 301.05789 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C19H26O3 INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N @@ -7355,6 +7452,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2809.3 PRECURSORMZ: 415.03662 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H19Cl2NO3 INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N @@ -7455,6 +7553,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2817.3 PRECURSORMZ: 402.05316 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H19Cl2NO3 INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N @@ -7547,6 +7646,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2831.8 PRECURSORMZ: 415.03766 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H19Cl2NO3 INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N @@ -7662,6 +7762,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2841.7 PRECURSORMZ: 415.03699 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H19Cl2NO3 INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N @@ -7823,6 +7924,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2764.2 PRECURSORMZ: 401.0545 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H18Cl2FNO3 INCHIKEY: QQODLKZGRKWIFG-QSFXBCCZSA-N @@ -7909,6 +8011,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2779.2 PRECURSORMZ: 401.05386 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H18Cl2FNO3 INCHIKEY: QQODLKZGRKWIFG-ZAAXVRCTSA-N @@ -8006,6 +8109,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2787.2 PRECURSORMZ: 431.08688 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H18Cl2FNO3 INCHIKEY: QQODLKZGRKWIFG-CVAIRZPRSA-N @@ -8115,6 +8219,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2793.6 PRECURSORMZ: 429.08887 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H18Cl2FNO3 INCHIKEY: QQODLKZGRKWIFG-UHFFFAOYSA-N @@ -8239,6 +8344,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2796.5 PRECURSORMZ: 389.813293457031 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H2Cl6O2 INCHIKEY: WCYYQNSQJHPVMG-UHFFFAOYSA-N @@ -8349,6 +8455,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2956.7 PRECURSORMZ: 425.771240234375 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12HCl7O2 INCHIKEY: WCLNVRQZUKYVAI-UHFFFAOYSA-N @@ -8481,6 +8588,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 3097.6 PRECURSORMZ: 459.731994628906 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12Cl8O2 INCHIKEY: FOIBFBMSLDGNHL-UHFFFAOYSA-N @@ -8617,6 +8725,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 3099.4 PRECURSORMZ: 443.737091064453 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12Cl8O INCHIKEY: RHIROFAGUQOFLU-UHFFFAOYSA-N @@ -8727,6 +8836,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2496.1 PRECURSORMZ: 339.857299804688 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H3Cl5O INCHIKEY: SBMIVUVRFPGOEB-UHFFFAOYSA-N @@ -8802,6 +8912,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2705.7 PRECURSORMZ: 373.818206787109 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H2Cl6O INCHIKEY: LVYBAQIVPKCOEE-UHFFFAOYSA-N @@ -8887,6 +8998,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2904.4 PRECURSORMZ: 407.779296875 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12HCl7O INCHIKEY: WDMKCPIVJOGHBF-UHFFFAOYSA-N @@ -8997,6 +9109,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2314.8 PRECURSORMZ: 305.896606445313 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl4O INCHIKEY: KSMVNVHUTQZITP-UHFFFAOYSA-N @@ -9067,6 +9180,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2347.7 PRECURSORMZ: 321.891296386719 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl4O2 INCHIKEY: HGUFODBRKLSHSI-UHFFFAOYSA-N @@ -9139,6 +9253,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2561.6 PRECURSORMZ: 355.852203369141 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H3Cl5O2 INCHIKEY: FSPZPQQWDODWAU-UHFFFAOYSA-N @@ -9224,6 +9339,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2139.4 PRECURSORMZ: 442.66254 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C7H3Br4Cl INCHIKEY: WMXWTOJJASZOCL-UHFFFAOYSA-N @@ -9354,6 +9470,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2270.3 PRECURSORMZ: 486.61273 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C7H3Br5 INCHIKEY: OZHJEQVYCBTHJT-UHFFFAOYSA-N @@ -9469,6 +9586,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2323.7 PRECURSORMZ: 500.62738 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C8H5Br5 INCHIKEY: FIAXCDIQXHJNIX-UHFFFAOYSA-N @@ -9657,6 +9775,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2051.4 PRECURSORMZ: 421.7138 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C8H6Br4 INCHIKEY: RXKOKVQKECXYOT-UHFFFAOYSA-N @@ -9749,6 +9868,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1753.5 PRECURSORMZ: 370.80383 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C9H7Br3O INCHIKEY: RZLLIOPGUFOWOD-UHFFFAOYSA-N @@ -9937,6 +10057,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2060.1 PRECURSORMZ: 449.70844 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C9H6Br4O INCHIKEY: RLPZXGWCSHFKJI-UHFFFAOYSA-N @@ -10060,6 +10181,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2083.6 PRECURSORMZ: 472.59586 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C6HBr5 INCHIKEY: LLVVSBBXENOOQY-UHFFFAOYSA-N @@ -10164,6 +10286,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2475.3 PRECURSORMZ: 551.5015 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C6Br6 INCHIKEY: CAYGQBVSOZLICD-UHFFFAOYSA-N @@ -10293,6 +10416,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2726 PRECURSORMZ: 500.577 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C7H3Br5O INCHIKEY: KKWHDMUCBWSKGL-UHFFFAOYSA-N @@ -10508,6 +10632,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2834.1 PRECURSORMZ: 537.39209 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C15H18Br4O2 INCHIKEY: HVDXCGSGEQKWGB-UHFFFAOYSA-N @@ -10642,6 +10767,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 3373.9 PRECURSORMZ: 574.75336 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H12Cl12 INCHIKEY: UGQQAJOWXNCOPY-HYXMNYRASA-N @@ -10823,6 +10949,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 3412.9 PRECURSORMZ: 651.70978 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H12Cl12 INCHIKEY: UGQQAJOWXNCOPY-UHFFFAOYSA-N @@ -11005,6 +11132,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1992.5 PRECURSORMZ: 348.84259 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C8H12Br4 INCHIKEY: PQRRSJBLKOPVJV-UHFFFAOYSA-N @@ -11067,6 +11195,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2006.1 PRECURSORMZ: 342.99554 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C8H12Br4 INCHIKEY: PQRRSJBLKOPVJV-UHFFFAOYSA-N @@ -11130,6 +11259,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2074.8 PRECURSORMZ: 415.03531 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C8H12Br4 INCHIKEY: RZLXIANUDLLFHN-UHFFFAOYSA-N @@ -11192,6 +11322,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2836.8 PRECURSORMZ: 539.73718 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C13H12Br2Cl6 INCHIKEY: OZQOUGTVRWVFRK-UHFFFAOYSA-N @@ -11480,6 +11611,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1651.2 PRECURSORMZ: 201.12714 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H18O INCHIKEY: HMKKIXGYKWDQSV-UHFFFAOYSA-N @@ -11550,6 +11682,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1278.1 PRECURSORMZ: 132.05693 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C9H8O INCHIKEY: KJPRLNWUNMBNBZ-QPJJXVBHSA-N @@ -11585,6 +11718,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1268 PRECURSORMZ: 152.11948 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H16O INCHIKEY: WTEVQBCEXWBHNA-JXMROGBWSA-N @@ -11650,6 +11784,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1196.4 PRECURSORMZ: 146.0526 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H7F INCHIKEY: CWLKTJOTWITYSI-UHFFFAOYSA-N @@ -11687,6 +11822,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1751.1 PRECURSORMZ: 207.03215 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C15H20O INCHIKEY: GUUHFMWKWLOQMM-NTCAYCPXSA-N @@ -11754,6 +11890,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1532 PRECURSORMZ: 204.15082 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H20O INCHIKEY: SDQFDHOLCGWZPU-UHFFFAOYSA-N @@ -11812,6 +11949,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1688.8 PRECURSORMZ: 204.151 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H20O INCHIKEY: LIPHCKNQPJXUQF-KAMYIIQDSA-N @@ -11872,6 +12010,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1355.6 PRECURSORMZ: 164.08314 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H12O2 INCHIKEY: RRAFCDWBNXTKKO-UHFFFAOYSA-N @@ -11937,6 +12076,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1452.1 PRECURSORMZ: 164.08308 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H12O2 INCHIKEY: BJIOGJUNALELMI-ONEGZZNKSA-N @@ -12000,6 +12140,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1285.7 PRECURSORMZ: 138.06746 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C8H10O2 INCHIKEY: MSHFRERJPWKJFX-UHFFFAOYSA-N @@ -12045,6 +12186,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1398.8 PRECURSORMZ: 178.09866 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C11H14O2 INCHIKEY: ZYEMGPIYFIJGTP-UHFFFAOYSA-N @@ -12109,6 +12251,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1309.5 PRECURSORMZ: 134.07257 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C9H10O INCHIKEY: OOCCDEMITAIZTP-QPJJXVBHSA-N @@ -12158,6 +12301,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1033.2 PRECURSORMZ: 108.05694 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C7H8O INCHIKEY: WVDDGKGOMKODPV-UHFFFAOYSA-N @@ -12196,6 +12340,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1202.2 PRECURSORMZ: 148.08815 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H12O INCHIKEY: ZFMSMUAANRJZFM-UHFFFAOYSA-N @@ -12245,6 +12390,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1776.6 PRECURSORMZ: 212.08305 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H12O2 INCHIKEY: SESFRYSPDFLNCH-UHFFFAOYSA-N @@ -12285,6 +12431,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2110.2 PRECURSORMZ: 238.0988 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C16H14O2 INCHIKEY: NGHOLYJTSCBCGC-UHFFFAOYSA-N @@ -12341,6 +12488,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1882.4 PRECURSORMZ: 228.07799 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H12O3 INCHIKEY: ZCTQGTTXIYCGGC-UHFFFAOYSA-N @@ -12369,6 +12517,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1156.5 PRECURSORMZ: 152.11949 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H16O INCHIKEY: DSSYKIVIOFKYAU-UHFFFAOYSA-N @@ -12410,6 +12559,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1037.8 PRECURSORMZ: 154.13515 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H18O INCHIKEY: WEEGYLXZBRQIMU-UHFFFAOYSA-N @@ -12463,6 +12613,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1446.8 PRECURSORMZ: 146.03621 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C9H6O2 INCHIKEY: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N @@ -12493,6 +12644,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1032.9 PRECURSORMZ: 136.1247 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H16 INCHIKEY: XMGQYMWWDOXHJM-UHFFFAOYSA-N @@ -12537,6 +12689,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1479.9 PRECURSORMZ: 206.1664 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H22O INCHIKEY: JRJBVWJSTHECJK-LUAWRHEFSA-N @@ -12589,6 +12742,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1500.3 PRECURSORMZ: 205.15871 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H22O INCHIKEY: NSSHGPBKKVJJMM-PKNBQFBNSA-N @@ -12640,6 +12794,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1296 PRECURSORMZ: 162.06741 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H10O2 INCHIKEY: ZMQAAUBTXCXRIC-UHFFFAOYSA-N @@ -12688,6 +12843,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1493.7 PRECURSORMZ: 206.16634 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H22O INCHIKEY: MIZGSAALSYARKU-UHFFFAOYSA-N @@ -12773,6 +12929,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1696.1 PRECURSORMZ: 244.181 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C17H24O INCHIKEY: IKTHMQYJOWTSJO-UHFFFAOYSA-N @@ -12835,6 +12992,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1737.4 PRECURSORMZ: 244.18102 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C17H24O INCHIKEY: VDBHOHJWUDKDRW-UHFFFAOYSA-N @@ -12895,6 +13053,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1845.3 PRECURSORMZ: 258.19778 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H26O INCHIKEY: DNRJTBAOUJJKDY-UHFFFAOYSA-N @@ -12961,6 +13120,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1831 PRECURSORMZ: 217.14879 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H26O INCHIKEY: IMRYETFJNLKUHK-UHFFFAOYSA-N @@ -12998,6 +13158,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1830.6 PRECURSORMZ: 258.19662 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H26O INCHIKEY: ONKNPOPIGWHAQC-UHFFFAOYSA-N @@ -13077,6 +13238,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1940.1 PRECURSORMZ: 332.89548 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H8Cl6 INCHIKEY: QBYJBZPUGVGKQQ-SJJAEHHWSA-N @@ -13263,6 +13425,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2024.5 PRECURSORMZ: 403.03317 PRECURSORTYPE: [M+H]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C9H6Cl6O3S INCHIKEY: RDYMFSUJUZBWLH-UHFFFAOYSA-N @@ -13439,6 +13602,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1871.1 PRECURSORMZ: 373.8128 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H5Cl7 INCHIKEY: FRCCEHPWNOQAEU-UHFFFAOYSA-N @@ -13594,6 +13758,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2026.1 PRECURSORMZ: 389.80774 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H5Cl7O INCHIKEY: ZXFXBSWRVIQKOD-UHFFFAOYSA-N @@ -13807,6 +13972,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2328.8 PRECURSORMZ: 422.80997 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C9H6Cl6O4S INCHIKEY: AAPVQEMYVNZIOO-UHFFFAOYSA-N @@ -13994,6 +14160,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2430.1 PRECURSORMZ: 381.86227 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H8Cl6O INCHIKEY: IZHZFAQWVKBTSL-UHFFFAOYSA-N @@ -14248,6 +14415,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2079 PRECURSORMZ: 409.78943 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H6Cl8 INCHIKEY: BIWJNBZANLAXMG-GPTKHRSPSA-N @@ -14408,6 +14576,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2112.9 PRECURSORMZ: 409.78925 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H6Cl8 INCHIKEY: BIWJNBZANLAXMG-KMMBHOGFSA-N @@ -14586,6 +14755,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2275.8 PRECURSORMZ: 373.01865 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H8Cl6O INCHIKEY: HCTWZIFNBBCVGM-UHFFFAOYSA-N @@ -14885,6 +15055,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2205.3 PRECURSORMZ: 350.88831 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H8Cl6O INCHIKEY: DFBKLUNHFCTMDC-UHFFFAOYSA-N @@ -15152,6 +15323,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2171.7 PRECURSORMZ: 318.93619 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H8Cl4 INCHIKEY: UCNVFOCBFJOQAL-UHFFFAOYSA-N @@ -15239,6 +15411,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2475.7 PRECURSORMZ: 312.0289 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C16H15Cl3O2 INCHIKEY: IAKOZHOLGAGEJT-UHFFFAOYSA-N @@ -15300,6 +15473,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2264.4 PRECURSORMZ: 319.92914 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H10Cl4 INCHIKEY: AHJKRLASYNVKDZ-UHFFFAOYSA-N @@ -15380,6 +15554,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2348.1 PRECURSORMZ: 321.927 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H9Cl5 INCHIKEY: YVGGHNCTFXOJCH-UHFFFAOYSA-N @@ -15468,6 +15643,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 3270.927 PRECURSORMZ: 494.25787 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C30H39O4P INCHIKEY: LORSVOJSXMHDHF-UHFFFAOYSA-N @@ -15524,6 +15700,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1628.1 PRECURSORMZ: 212.11266 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H27O4P INCHIKEY: STCOOQWBFONSKY-UHFFFAOYSA-N @@ -15554,6 +15731,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2338.5 PRECURSORMZ: 396.90875 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C9H15Cl6O4P INCHIKEY: ASLWPAWFJZFCKF-UHFFFAOYSA-N @@ -15626,6 +15804,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2611.2 PRECURSORMZ: 368.11697 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C21H21O4P INCHIKEY: YSMRWXYRXBRSND-UHFFFAOYSA-N @@ -15708,6 +15887,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2686.6 PRECURSORMZ: 368.1161 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C21H21O4P INCHIKEY: RMLPZKRPSQVRAB-UHFFFAOYSA-N @@ -15778,6 +15958,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2784 PRECURSORMZ: 368.1161 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C21H21O4P INCHIKEY: BOSMZFBHAYFUBJ-UHFFFAOYSA-N @@ -15849,6 +16030,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2427 PRECURSORMZ: 363.1669 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H31O4P INCHIKEY: RYUJRXVZSJCHDZ-UHFFFAOYSA-N @@ -15888,6 +16070,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2815.1 PRECURSORMZ: 452.21115 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C27H33O4P INCHIKEY: LIPMRGQQBZJCTM-UHFFFAOYSA-N @@ -15989,6 +16172,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2906.4 PRECURSORMZ: 410.164 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C24H27O4P INCHIKEY: LLPMAOBOEQFPRE-UHFFFAOYSA-N @@ -16061,6 +16245,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2407 PRECURSORMZ: 356.19128 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H39O7P INCHIKEY: WTLBZVNBAKMVDP-UHFFFAOYSA-N @@ -16120,6 +16305,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1756 PRECURSORMZ: 281.05115 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C6H12Cl3O4P INCHIKEY: HQUQLFOMPYWACS-UHFFFAOYSA-N @@ -16182,6 +16368,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1783.1 PRECURSORMZ: 293.02844 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C9H18Cl3O4P INCHIKEY: KVMPUXDNESXNOH-UHFFFAOYSA-N @@ -16236,6 +16423,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2465 PRECURSORMZ: 323.23441 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C24H51O4P INCHIKEY: GTVWRXDRKAHEAD-UHFFFAOYSA-N @@ -16262,6 +16450,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2400 PRECURSORMZ: 326.06903 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H15O4P INCHIKEY: XZZNDPSIHUTMOC-UHFFFAOYSA-N @@ -16321,6 +16510,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2588.5 PRECURSORMZ: 258.0676 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H10O2 INCHIKEY: LHMRXAIRPKSGDE-UHFFFAOYSA-N @@ -16385,6 +16575,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2717.2 PRECURSORMZ: 258.0677 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H10O2 INCHIKEY: UORKIKBNUWJNJF-UHFFFAOYSA-N @@ -16542,6 +16733,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2864.2 PRECURSORMZ: 244.0883 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H12O INCHIKEY: VXFDOYXVHRYCGS-UHFFFAOYSA-N @@ -16602,6 +16794,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1569.5 PRECURSORMZ: 173.04709 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H7NO2 INCHIKEY: RJKGJBPXVHTNJL-UHFFFAOYSA-N @@ -16671,6 +16864,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1751.1 PRECURSORMZ: 196.0518 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C13H8O2 INCHIKEY: QUUNMPSDKIURJD-UHFFFAOYSA-N @@ -16716,6 +16910,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1371.5 PRECURSORMZ: 158.0362 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H6O2 INCHIKEY: FRASJONUBLZVQX-UHFFFAOYSA-N @@ -16787,6 +16982,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1270.2 PRECURSORMZ: 142.077 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C11H10 INCHIKEY: QIMMUPPBPVKWKM-UHFFFAOYSA-N @@ -16823,6 +17019,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1286.6 PRECURSORMZ: 142.077 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C11H10 INCHIKEY: QPUYECUOLPXSFR-UHFFFAOYSA-N @@ -16856,6 +17053,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1381.9 PRECURSORMZ: 156.09256 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H12 INCHIKEY: QHJMFSMPSZREIF-UHFFFAOYSA-N @@ -16912,6 +17110,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1395.4 PRECURSORMZ: 156.09258 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H12 INCHIKEY: SDDBCEWUYXVGCQ-UHFFFAOYSA-N @@ -16976,6 +17175,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1414.3 PRECURSORMZ: 156.09256 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H12 INCHIKEY: YGYNBBAUIYTWBF-UHFFFAOYSA-N @@ -17021,6 +17221,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1418 PRECURSORMZ: 156.09253 PRECURSORTYPE: [M-CH3]+. +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H12 INCHIKEY: APQSQLNWAIULLK-UHFFFAOYSA-N @@ -17083,6 +17284,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1432 PRECURSORMZ: 156.09256 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H12 INCHIKEY: QNLZIZAQLLYXTC-UHFFFAOYSA-N @@ -17135,6 +17337,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1452.8 PRECURSORMZ: 156.09254 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H12 INCHIKEY: XAABPYINPXYOLM-UHFFFAOYSA-N @@ -17189,6 +17392,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2819.7 PRECURSORMZ: 256.1235 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C20H16 INCHIKEY: ARSRBNBHOADGJU-UHFFFAOYSA-N @@ -17265,6 +17469,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1696.6 PRECURSORMZ: 277.03479 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H14Cl2O3 INCHIKEY: UQMRAFJOBWOFNS-UHFFFAOYSA-N @@ -17356,6 +17561,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2275.4 PRECURSORMZ: 210.1277 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H7ClO3 INCHIKEY: ODZHLDRQCZXQFQ-UHFFFAOYSA-N @@ -17394,6 +17600,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1292.2 PRECURSORMZ: 164.0831 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H12O2 INCHIKEY: WJGPNUBJBMCRQH-UHFFFAOYSA-N @@ -17459,6 +17666,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1791 PRECURSORMZ: 304.09879 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H21N2O3PS INCHIKEY: FHIVAFMUCKRCQO-UHFFFAOYSA-N @@ -17567,6 +17775,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1854.5 PRECURSORMZ: 224.08272 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C13H18ClNO2 INCHIKEY: SCCDDNKJYDZXMM-UHFFFAOYSA-N @@ -17617,6 +17826,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1889.5 PRECURSORMZ: 269.11649 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H20ClNO2 INCHIKEY: XCSGPAVHZFQHGE-UHFFFAOYSA-N @@ -17706,6 +17916,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1977.2 PRECURSORMZ: 319.93759 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C9H11Cl3NO3PS INCHIKEY: SBPBAQFWLVIOKP-UHFFFAOYSA-N @@ -17833,6 +18044,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2684.3 PRECURSORMZ: 361.06937 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H16ClNO5 INCHIKEY: PQKBPHSEKWERTG-UHFFFAOYSA-N @@ -17932,6 +18144,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1730.4 PRECURSORMZ: 215.0921 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C8H14ClN5 INCHIKEY: MXWJVTOOROXGIU-UHFFFAOYSA-N @@ -18027,6 +18240,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1964.4 PRECURSORMZ: 173.07994 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H19O6PS2 INCHIKEY: JXSJBGJIGXNWCI-UHFFFAOYSA-N @@ -18102,6 +18316,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2036.8 PRECURSORMZ: 277.09604 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H16ClN3O INCHIKEY: STEPQTYSZVCJPV-UHFFFAOYSA-N @@ -18172,6 +18387,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1956.2 PRECURSORMZ: 238.09814 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C15H22ClNO2 INCHIKEY: WVQBLGZPHOPPFO-UHFFFAOYSA-N @@ -18233,6 +18449,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1890 PRECURSORMZ: 262.99982 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C8H10NO5PS INCHIKEY: RLBIQVVOMOPOHC-UHFFFAOYSA-N @@ -18332,6 +18549,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2044.6 PRECURSORMZ: 281.13574 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C13H19N3O4 INCHIKEY: CHIFOSRWCNZCFN-UHFFFAOYSA-N @@ -18438,6 +18656,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2460.2 PRECURSORMZ: 316.99213 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H7NO4 INCHIKEY: WQINSVOOIJDOLJ-UHFFFAOYSA-N @@ -18473,6 +18692,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1748.9 PRECURSORMZ: 288.04202 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C9H21O2PS3 INCHIKEY: XLNZEKHULJKQBA-UHFFFAOYSA-N @@ -18530,6 +18750,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1758.8 PRECURSORMZ: 229.10765 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C9H16ClN5 INCHIKEY: FZXISNSWEXTPMF-UHFFFAOYSA-N @@ -18595,6 +18816,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1666.2 PRECURSORMZ: 335.10678 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C13H16F3N3O4 INCHIKEY: ZSDSQXJSNMTJDA-UHFFFAOYSA-N @@ -18682,6 +18904,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 3206.1 PRECURSORMZ: 722.44855 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H3Br7O INCHIKEY: ILPSCQCLBHQUEM-UHFFFAOYSA-N @@ -18889,6 +19112,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1463 PRECURSORMZ: 188.0363 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H9Cl INCHIKEY: LAXBNTIAOJWAOP-UHFFFAOYSA-N @@ -18943,6 +19167,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1668.2 PRECURSORMZ: 221.9986 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H8Cl2 INCHIKEY: XOMKZKJEJBZBJJ-UHFFFAOYSA-N @@ -19006,6 +19231,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1753.3 PRECURSORMZ: 255.95943 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H7Cl3 INCHIKEY: DCMURXAZTZQAFB-UHFFFAOYSA-N @@ -19084,6 +19310,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1846.2 PRECURSORMZ: 255.9595 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H7Cl3 INCHIKEY: VAHKBZSAUKPEOV-UHFFFAOYSA-N @@ -19154,6 +19381,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1962.9 PRECURSORMZ: 289.92108 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H6Cl4 INCHIKEY: ALDJIKXAHSDLLB-UHFFFAOYSA-N @@ -19255,6 +19483,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2053 PRECURSORMZ: 289.92032 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H6Cl4 INCHIKEY: RKLLTEAEZIJBAU-UHFFFAOYSA-N @@ -19338,6 +19567,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2394.2 PRECURSORMZ: 391.80286 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H3Cl7 INCHIKEY: UDMZPLROONOSEF-UHFFFAOYSA-N @@ -19486,6 +19716,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2386 PRECURSORMZ: 391.80396 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H3Cl7 INCHIKEY: KQBFUDNJKCZEDQ-UHFFFAOYSA-N @@ -19636,6 +19867,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2566.5 PRECURSORMZ: 391.80292 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H3Cl7 INCHIKEY: RMPWIIKNWPVWNG-UHFFFAOYSA-N @@ -19791,6 +20023,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2162.5 PRECURSORMZ: 323.88104 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H5Cl5 INCHIKEY: OPKYDBFRKPQCBS-UHFFFAOYSA-N @@ -19898,6 +20131,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2184 PRECURSORMZ: 323.88104 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H5Cl5 INCHIKEY: ARXHIJMGSIYYRZ-UHFFFAOYSA-N @@ -19986,6 +20220,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2778.4 PRECURSORMZ: 459.7247 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12HCl9 INCHIKEY: JFIMDKGRGPNPRQ-UHFFFAOYSA-N @@ -20187,6 +20422,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2211.2 PRECURSORMZ: 357.84189 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl6 INCHIKEY: UHCLFIWDCYOTOL-UHFFFAOYSA-N @@ -20319,6 +20555,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2592.5 PRECURSORMZ: 421.81342 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C13H5Cl7O INCHIKEY: KMYYWRRSXKVAQO-UHFFFAOYSA-N @@ -20526,6 +20763,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2492.5 PRECURSORMZ: 387.85245 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C13H6Cl6O INCHIKEY: TXGGVMUGQFGMGI-UHFFFAOYSA-N @@ -20738,6 +20976,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2554.1 PRECURSORMZ: 387.85245 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C13H6Cl6O INCHIKEY: AMJYFQPBRAAINT-UHFFFAOYSA-N @@ -20922,6 +21161,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2321.8 PRECURSORMZ: 357.84189 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl6 INCHIKEY: UCLKLGIYGBLTSM-UHFFFAOYSA-N @@ -21046,6 +21286,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2970.6 PRECURSORMZ: 312.18323 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C19H24N2O2 INCHIKEY: FSVJFNAIGNNGKK-UHFFFAOYSA-N @@ -21123,6 +21364,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1812.3 PRECURSORMZ: 222.13622 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H18N2O2 INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N @@ -21182,6 +21424,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1743.2 PRECURSORMZ: 208.12054 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C11H16N2O2 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N @@ -21231,6 +21474,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2005.3 PRECURSORMZ: 289.05295 PRECURSORTYPE: [M-CH3]+. +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C11H16NO4PS INCHIKEY: YFVOXLJXJBQDEF-UHFFFAOYSA-N @@ -21299,6 +21543,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1464.3 PRECURSORMZ: 182.05708 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C4H10NO3PS INCHIKEY: YASYVMFAVPKPKE-UHFFFAOYSA-N @@ -21450,6 +21695,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1908 PRECURSORMZ: 201.07829 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H11NO2 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N @@ -21482,6 +21728,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1445.5 PRECURSORMZ: 224.04439 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C7H13O6P INCHIKEY: GEPDYQSQVLXLEU-AATRIKPKSA-N @@ -21519,6 +21766,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1656.1 PRECURSORMZ: 237.07594 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C8H16NO5P INCHIKEY: VEENJGZXVHKXNB-VOTSOKGWSA-N @@ -21566,6 +21814,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1723.1 PRECURSORMZ: 223.13278 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C7H14NO5P INCHIKEY: KRTSDMXIXPKRQR-AATRIKPKSA-N @@ -21671,6 +21920,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1702.2 PRECURSORMZ: 228.99893 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C5H12NO3PS2 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N @@ -21724,6 +21974,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 3077 PRECURSORMZ: 387.12283 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C21H22ClNO4 INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N @@ -21795,6 +22046,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 3111.3 PRECURSORMZ: 387.12283 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C21H22ClNO4 INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N @@ -21864,6 +22116,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2125.3 PRECURSORMZ: 285.00922 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C8H18NO4PS2 INCHIKEY: LESVOLZBIFDZGS-UHFFFAOYSA-N @@ -21920,6 +22173,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 3218.5 PRECURSORMZ: 465.9894 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C16H20O6P2S3 INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N @@ -22002,6 +22256,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1568.5 PRECURSORMZ: 162.09949 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C5H10N2O2S INCHIKEY: UHXUZOCRWCRNSJ-UHFFFAOYSA-N @@ -22132,6 +22387,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1850.2 PRECURSORMZ: 169.06355 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C11H15NO2S INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N @@ -22167,6 +22423,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2521 PRECURSORMZ: 382.15558 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H26N2O5S INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N @@ -22243,6 +22500,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1648.3 PRECURSORMZ: 164.0401 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H11N3OS INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N @@ -22289,6 +22547,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1946.6 PRECURSORMZ: 225.08166 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C11H15NO2S INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N @@ -22329,6 +22588,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1523.2 PRECURSORMZ: 171.08237 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C9H16N4OS INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N @@ -22368,6 +22628,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2205.1 PRECURSORMZ: 320.98029 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H28N2O3 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N @@ -22420,6 +22681,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1428.8 PRECURSORMZ: 179.09396 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H13NO2 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N @@ -22454,6 +22716,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1588.6 PRECURSORMZ: 166.07762 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C11H15NO3 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N @@ -22481,6 +22744,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2964.2 PRECURSORMZ: 387.39896 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C19H18ClN3O4 INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N @@ -22517,6 +22781,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1957 PRECURSORMZ: 257.06329 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H16ClNOS INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N @@ -22564,6 +22829,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1511.8 PRECURSORMZ: 162.06744 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C11H15NO2 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N @@ -22598,6 +22864,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1954.1 PRECURSORMZ: 248.0112 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C9H10Cl2N2O2 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N @@ -22756,6 +23023,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1843.9 PRECURSORMZ: 257.99976 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C9H11BrN2O2 INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N @@ -22833,6 +23101,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1705.3 PRECURSORMZ: 214.05022 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C9H11ClN2O2 INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N @@ -22909,6 +23178,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1829.6 PRECURSORMZ: 238.1422 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C11H18N4O2 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N @@ -22949,6 +23219,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2153.5 PRECURSORMZ: 232.15689 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H20N2O INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N @@ -22983,6 +23254,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1647.1 PRECURSORMZ: 223.08376 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C11H13NO4 INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N @@ -23016,6 +23288,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2450.2 PRECURSORMZ: 300.14673 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C17H20N2O3 INCHIKEY: VHLKTXFWDRXILV-UHFFFAOYSA-N @@ -23102,6 +23375,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1703.8 PRECURSORMZ: 221.1048 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H15NO3 INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N @@ -23156,6 +23430,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1752.2 PRECURSORMZ: 198.17252 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C11H22N2O INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N @@ -23202,6 +23477,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1966.6 PRECURSORMZ: 267.14624 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H21NO4 INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N @@ -23266,6 +23542,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1298.9 PRECURSORMZ: 158.03662 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H9ClF2N2O2 INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N @@ -23297,6 +23574,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1582 PRECURSORMZ: 176.0831 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H17NO2 INCHIKEY: DIRFUJHNVNOBMY-UHFFFAOYSA-N @@ -23332,6 +23610,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1872.8 PRECURSORMZ: 199.16904 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C11H13NO4 INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N @@ -23380,6 +23659,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1652.7 PRECURSORMZ: 195.117 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H17NO2 INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N @@ -23420,6 +23700,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2487.8 PRECURSORMZ: 301.13068 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C17H19NO4 INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N @@ -23477,6 +23758,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 3019.3 PRECURSORMZ: 527.06891 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H17ClF3N3O7 INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N @@ -23638,6 +23920,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2168.3 PRECURSORMZ: 320.98038 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H28N2O3 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N @@ -23692,6 +23975,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1892 PRECURSORMZ: 227.1199 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C9H17N5S INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N @@ -23777,6 +24061,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 3076.1 PRECURSORMZ: 403.11612 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H17N3O5 INCHIKEY: WFDXOXNFNRHQEC-GHRIWEEISA-N @@ -23856,6 +24141,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2388.6 PRECURSORMZ: 325.16748 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C20H23NO3 INCHIKEY: CJPQIRJHIZUAQP-UHFFFAOYSA-N @@ -23909,6 +24195,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1925.6 PRECURSORMZ: 344.98682 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H18ClNO5 INCHIKEY: BZMIHNKNQJJVRO-UHFFFAOYSA-N @@ -23964,6 +24251,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2830.2 PRECURSORMZ: 342.03207 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H12Cl2N2O INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N @@ -24030,6 +24318,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2741.7 PRECURSORMZ: 474.08041 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C20H18ClF3N2O6 INCHIKEY: JEDYYFXHPAIBGR-UHFFFAOYSA-N @@ -24062,6 +24351,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2009.3 PRECURSORMZ: 236.11537 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H16N2O3 INCHIKEY: AMRQXHFXNZFDCH-UHFFFAOYSA-N @@ -24098,6 +24388,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2335.6 PRECURSORMZ: 411.03686 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C15H14Cl2F3N3O3 INCHIKEY: MLKCGVHIFJBRCD-UHFFFAOYSA-N @@ -24201,6 +24492,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2416.6 PRECURSORMZ: 301.06299 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H17Cl2NO2 INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N @@ -24268,6 +24560,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2130 PRECURSORMZ: 323.11285 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C17H16F3NO2 INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N @@ -24300,6 +24593,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2065 PRECURSORMZ: 301.13083 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C17H19NO4 INCHIKEY: CIEXPHRYOLIQQD-UHFFFAOYSA-N @@ -24361,6 +24655,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2211.3 PRECURSORMZ: 283.116 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H19NO4 INCHIKEY: ZOTBXTZVPHCKPN-HTXNQAPBSA-N @@ -24410,6 +24705,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2096.6 PRECURSORMZ: 223.10979 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H13N3 INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N @@ -24442,6 +24738,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2296.4 PRECURSORMZ: 269.14062 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C17H19NO2 INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N @@ -24476,6 +24773,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1906.8 PRECURSORMZ: 279.14627 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C15H21NO4 INCHIKEY: ZQEIXNIJLIKNTD-UHFFFAOYSA-N @@ -24593,6 +24891,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2197.7 PRECURSORMZ: 288.11359 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C15H17ClN4 INCHIKEY: HZJKXKUJVSEEFU-UHFFFAOYSA-N @@ -24683,6 +24982,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2295.7 PRECURSORMZ: 278.12595 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H18N2O4 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N @@ -24756,6 +25056,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2105.4 PRECURSORMZ: 367.1023 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H16F3NO4 INCHIKEY: IBSNKSODLGJUMQ-SDNWHVSQSA-N @@ -24837,6 +25138,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2431.9 PRECURSORMZ: 338.20828 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C19H30O5 INCHIKEY: FIPWRIJSWJWJAI-UHFFFAOYSA-N @@ -24894,6 +25196,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1691.2 PRECURSORMZ: 225.15822 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H19N5O INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N @@ -24961,6 +25264,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2019.9 PRECURSORMZ: 217.10979 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C13H15NO2 INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N @@ -24991,6 +25295,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1769.7 PRECURSORMZ: 199.10992 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H13N3 INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N @@ -25024,6 +25329,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2557.7 PRECURSORMZ: 227.10194 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C20H19NO3 INCHIKEY: NHDHVHZZCFYRSB-UHFFFAOYSA-N @@ -25065,6 +25371,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2403.2 PRECURSORMZ: 306.99536 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C15H8Cl2FNO INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N @@ -25128,6 +25435,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1987.9 PRECURSORMZ: 293.09201 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H16ClN3O2 INCHIKEY: WURBVZBTWMNKQT-UHFFFAOYSA-N @@ -25199,6 +25507,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2399 PRECURSORMZ: 378.11429 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C20H19F3N2O4 INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N @@ -25266,6 +25575,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2453.9 PRECURSORMZ: 302.05176 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H16Cl3NO2 INCHIKEY: SOUGWDPPRBKJEX-UHFFFAOYSA-N @@ -25313,6 +25623,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1805 PRECURSORMZ: 225.15822 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H19N5O INCHIKEY: ZJMZZNVGNSWOOM-UHFFFAOYSA-N @@ -25371,6 +25682,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2559 PRECURSORMZ: 291.1489 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C20H22N2O INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N @@ -25410,6 +25722,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1859.1 PRECURSORMZ: 296.25861 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H35NO2 INCHIKEY: PUYXTUJWRLOUCW-UHFFFAOYSA-N @@ -25438,6 +25751,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1907.2 PRECURSORMZ: 283.24594 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H35NO2 INCHIKEY: PUYXTUJWRLOUCW-UHFFFAOYSA-N @@ -25475,6 +25789,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2563.6 PRECURSORMZ: 293.18842 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C19H23N3 INCHIKEY: QXAITBQSYVNQDR-UHFFFAOYSA-N @@ -25537,6 +25852,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2493.5 PRECURSORMZ: 333.16003 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H24ClN3O INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N @@ -25625,6 +25941,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2240.8 PRECURSORMZ: 248.039 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H6F2N2O2 INCHIKEY: MUJOIMFVNIBMKC-UHFFFAOYSA-N @@ -25669,6 +25986,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1721 PRECURSORMZ: 225.15813 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H19N5O INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N @@ -25738,6 +26056,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 3213.7 PRECURSORMZ: 394.1413 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C23H22O6 INCHIKEY: JUVIOZPCNVVQFO-HBGVWJBISA-N @@ -25833,6 +26152,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2158.3 PRECURSORMZ: 296.04837 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H14Cl2N2O INCHIKEY: PZBPKYOVPCNPJY-UHFFFAOYSA-N @@ -25911,6 +26231,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1900.6 PRECURSORMZ: 189.06958 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C8H6N2OS2 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N @@ -25966,6 +26287,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2206.2 PRECURSORMZ: 316.15631 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C13H24N4O3S INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N @@ -26046,6 +26368,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2197.8 PRECURSORMZ: 305.15527 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C16H23N3OS INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N @@ -26148,6 +26471,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2221 PRECURSORMZ: 235.06619 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H13NO2S INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N @@ -26188,6 +26512,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1954.4 PRECURSORMZ: 286.08679 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C13H18O5S INCHIKEY: IRCMYGHHKLLGHV-UHFFFAOYSA-N @@ -26259,6 +26584,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2516.1 PRECURSORMZ: 311.10815 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C17H17N3OS INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N @@ -26327,6 +26653,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2045.7 PRECURSORMZ: 423.93658 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl2F6N4OS INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N @@ -26406,6 +26733,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1983.7 PRECURSORMZ: 363.06549 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H13F4N3O2S INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N @@ -26480,6 +26808,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2584.7 PRECURSORMZ: 298.07681 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C16H14N2O2S INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N @@ -26534,6 +26863,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2207.7 PRECURSORMZ: 271.14609 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C11H21N5OS INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N @@ -26610,6 +26940,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1876.1 PRECURSORMZ: 214.0882 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C8H14N4OS INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N @@ -26663,6 +26994,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1894.1 PRECURSORMZ: 241.13536 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H19N5S INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N @@ -26738,6 +27070,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2426.8 PRECURSORMZ: 350.15448 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C19H26O4S INCHIKEY: ZYHMJXZULPZUED-UHFFFAOYSA-N @@ -26802,6 +27135,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2429.5 PRECURSORMZ: 350.15442 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C19H26O4S INCHIKEY: ZYHMJXZULPZUED-UHFFFAOYSA-N @@ -26860,6 +27194,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1214.2 PRECURSORMZ: 216.09338 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C9H18N2O2S INCHIKEY: FZSVSABTBYGOQH-UHFFFAOYSA-N @@ -26904,6 +27239,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2429.8 PRECURSORMZ: 324.04407 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C13H13ClN4O2S INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N @@ -26989,6 +27325,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2434.5 PRECURSORMZ: 395.79877 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C13H9Cl2F3N4OS INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N @@ -27277,6 +27614,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2723.8 PRECURSORMZ: 364.13681 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C19H25ClN2OS INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N @@ -27323,6 +27661,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2074.2 PRECURSORMZ: 201.03538 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H7N3S INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N @@ -27369,6 +27708,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2214.6 PRECURSORMZ: 189.0354 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C9H7N3S INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N @@ -27427,6 +27767,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1890.9 PRECURSORMZ: 213.104 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C8H15N5S INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N @@ -27497,6 +27838,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2507.8 PRECURSORMZ: 385.98114 PRECURSORTYPE: [M-CH3]+. +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C11H10Cl2F2N4O3S INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N @@ -27632,6 +27974,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1927.7 PRECURSORMZ: 241.13538 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H19N5S INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N @@ -27701,6 +28044,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2714.6 PRECURSORMZ: 268.14548 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C20H23N3O2 INCHIKEY: VGPIBGGRCVEHQZ-UHFFFAOYSA-N @@ -27735,6 +28079,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2725 PRECURSORMZ: 327.9649 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C20H23N3O2 INCHIKEY: VGPIBGGRCVEHQZ-UHFFFAOYSA-N @@ -27783,6 +28128,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2485.5 PRECURSORMZ: 342.01697 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C13H12BrCl2N3O INCHIKEY: HJJVPARKXDDIQD-UHFFFAOYSA-N @@ -27841,6 +28187,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2527.8 PRECURSORMZ: 341.98236 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C13H12BrCl2N3O INCHIKEY: HJJVPARKXDDIQD-UHFFFAOYSA-N @@ -27902,6 +28249,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2235.3 PRECURSORMZ: 263.14297 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C15H18ClN3O INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N @@ -27961,6 +28309,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2239.8 PRECURSORMZ: 281.051 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C15H18ClN3O INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N @@ -28017,6 +28366,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2205.2 PRECURSORMZ: 326.96561 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C15H19Cl2N3O INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N @@ -28101,6 +28451,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 3010.3 PRECURSORMZ: 403.98187 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C19H17Cl2N3O3 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N @@ -28168,6 +28519,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 3016.2 PRECURSORMZ: 404.43594 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C19H17Cl2N3O3 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N @@ -28249,6 +28601,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2263.7 PRECURSORMZ: 310.05087 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C15H17Cl2N3O INCHIKEY: FBOUIAKEJMZPQG-MLPAPPSSSA-N @@ -28327,6 +28680,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2463.9 PRECURSORMZ: 328.06427 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C17H13ClFN3O INCHIKEY: ZMYFCFLJBGAQRS-UHFFFAOYSA-N @@ -28433,6 +28787,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2491.5 PRECURSORMZ: 359.16888 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C21H23F2NO2 INCHIKEY: IXSZQYVWNJNRAL-UHFFFAOYSA-N @@ -28597,6 +28952,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2638.9 PRECURSORMZ: 330.03189 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C17H12Cl2N2O INCHIKEY: NHOWDZOIZKMVAI-UHFFFAOYSA-N @@ -28699,6 +29055,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2744.9 PRECURSORMZ: 347.8204 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C16H8Cl2FN5O INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N @@ -28755,6 +29112,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2204.8 PRECURSORMZ: 315.10016 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C16H15F2N3Si INCHIKEY: FQKUGOMFVDPBIZ-UHFFFAOYSA-N @@ -28820,6 +29178,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2126.7 PRECURSORMZ: 296.14093 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C16H13F2N3O INCHIKEY: JWUCHKBSVLQQCO-UHFFFAOYSA-N @@ -28867,6 +29226,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2125.5 PRECURSORMZ: 281.05115 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H17Cl2N3O INCHIKEY: STMIIPIFODONDC-UHFFFAOYSA-N @@ -28965,6 +29325,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2440.1 PRECURSORMZ: 314.0614 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C17H12ClFN2O INCHIKEY: SAPGTCDSBGMXCD-UHFFFAOYSA-N @@ -29087,6 +29448,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2084 PRECURSORMZ: 281.05081 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C15H20ClN3O INCHIKEY: RMOGWMIKYWRTKW-LSLKUGRBSA-N @@ -29159,6 +29521,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2037.7 PRECURSORMZ: 281.05112 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C13H15Cl2N3 INCHIKEY: WKBPZYKAUNRMKP-UHFFFAOYSA-N @@ -29227,6 +29590,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2404.4 PRECURSORMZ: 331.11655 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C15H17Cl2N3O2 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N @@ -29330,6 +29694,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2412 PRECURSORMZ: 306.10004 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C15H17Cl2N3O2 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N @@ -29394,6 +29759,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2434.3 PRECURSORMZ: 294.11774 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C16H22ClN3O INCHIKEY: PXMNMQRDXWABCY-UHFFFAOYSA-N @@ -29471,6 +29837,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2000.4 PRECURSORMZ: 343.69571 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C13H11Cl2F4N3O INCHIKEY: LQDARGUHUSPFNL-UHFFFAOYSA-N @@ -29538,6 +29905,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2056.9 PRECURSORMZ: 283.04742 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H18ClN3O2 INCHIKEY: BAZVSMNPJJMILC-UHFFFAOYSA-N @@ -29612,6 +29980,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2070.7 PRECURSORMZ: 293.17468 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H18ClN3O2 INCHIKEY: BAZVSMNPJJMILC-UHFFFAOYSA-N @@ -29748,6 +30117,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2520.1 PRECURSORMZ: 319.14459 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C17H22ClN3O INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N @@ -29894,6 +30264,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2061.5 PRECURSORMZ: 345.08514 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C15H15ClF3N3O INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N @@ -30042,6 +30413,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2553 PRECURSORMZ: 309.25729 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C17H20ClN3O INCHIKEY: PPDBOQMNKNNODG-NTEUORMPSA-N @@ -30186,6 +30558,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2595 PRECURSORMZ: 333.15979 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H24ClN3O INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N @@ -30344,6 +30717,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1921.2 PRECURSORMZ: 184.0631 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C11H8N2O INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N @@ -30383,6 +30757,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1911.8 PRECURSORMZ: 303.25565 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C20H33NO INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N @@ -30413,6 +30788,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1954.8 PRECURSORMZ: 303.25555 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C20H33NO INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N @@ -30447,6 +30823,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2708.9 PRECURSORMZ: 355.0697 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C21H24Cl2O4 INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N @@ -30579,6 +30956,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2456.3 PRECURSORMZ: 370.2135 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C23H30O4 INCHIKEY: GOLXNESZZPUPJE-UHFFFAOYSA-N @@ -30689,6 +31067,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2767.8 PRECURSORMZ: 373.18823 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C21H27NO5 INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N @@ -30867,6 +31246,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2792.7 PRECURSORMZ: 296.17728 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C20H24O2 INCHIKEY: BFPYWIDHMRZLRN-SLHNCBLASA-N @@ -30988,6 +31368,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2195.2 PRECURSORMZ: 228.1147 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C15H16O2 INCHIKEY: IISBACLAFKSPIT-UHFFFAOYSA-N @@ -31037,6 +31418,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 1601.6 PRECURSORMZ: 206.1664 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H22O INCHIKEY: ISAVYTVYFVQUDY-UHFFFAOYSA-N @@ -31070,6 +31452,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2701.2 PRECURSORMZ: 270.1616 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H22O2 INCHIKEY: DNXHEGUUPJUMQT-CBZIJGRNSA-N @@ -31178,6 +31561,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2723 PRECURSORMZ: 272.1771 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H24O2 INCHIKEY: VOXZDWNPVJITMN-ZBRFXRBCSA-N @@ -31265,6 +31649,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2892.7 PRECURSORMZ: 314.22427 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C21H30O2 INCHIKEY: RJKFOVLPORLFTN-LEKSSAKUSA-N @@ -31453,6 +31838,7 @@ RETENTIONTIME: -1 RETENTIONINDEX: 2733 PRECURSORMZ: 288.20841 PRECURSORTYPE: [M]+ +IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C19H28O2 INCHIKEY: MUMGGOZAMZWBJJ-DYKIIFRCSA-N @@ -31596,3 +31982,5 @@ Num Peaks: 130 274.18863 88305 288.20841 1123316 "Theoretical m/z 288.208375, Mass diff 0 (0.12 ppm), SMILES O=C4C=C3CCC1C(CCC2(C)(C(O)CCC12))C3(C)CC4, Annotation [C19H28O2]+, Rule of HR False" 289.21173 220898 + + diff --git a/codes/__pycache__/__main__.cpython-311.pyc b/codes/__pycache__/__main__.cpython-311.pyc deleted file mode 100644 index b96ff51..0000000 Binary files a/codes/__pycache__/__main__.cpython-311.pyc and /dev/null differ diff --git a/codes/__pycache__/write_dirs_files_for_gamess_qcxms.cpython-311.pyc b/codes/__pycache__/write_dirs_files_for_gamess_qcxms.cpython-311.pyc deleted file mode 100644 index fc191a0..0000000 Binary files a/codes/__pycache__/write_dirs_files_for_gamess_qcxms.cpython-311.pyc and /dev/null differ diff --git a/codes/all_parameters.in b/codes/all_parameters.in index 747eaa5..b2c746a 100644 --- a/codes/all_parameters.in +++ b/codes/all_parameters.in @@ -12,7 +12,7 @@ USER_EMAIL = wudmir.rojas@recetox.muni.cz ######################### OPTTOL = 0.0005 NSTEP = 100 -GBASIS = N21 +GBASIS = N31 NGAUSS = 6 ######################### # SOURCE PATH diff --git a/codes/neutral_run_md.pbs b/codes/neutral_run_md.pbs index fa97086..59064f1 100644 --- a/codes/neutral_run_md.pbs +++ b/codes/neutral_run_md.pbs @@ -1,6 +1,6 @@ #!/bin/sh -#PBS -l select=1:ncpus=1:mem=8gb +#PBS -l select=1:ncpus=1:mem=14gb #PBS -j oe #PBS -m e diff --git a/codes/write_dirs_files_for_gamess_qcxms.py b/codes/write_dirs_files_for_gamess_qcxms.py index f86210e..07a7fcd 100644 --- a/codes/write_dirs_files_for_gamess_qcxms.py +++ b/codes/write_dirs_files_for_gamess_qcxms.py @@ -180,7 +180,7 @@ def write_qcxms_input_from_template(mylist, template_name, file): message.write(content) -#TODO: multiplicity can be obtained from mol so doesn't need to be passed as a parameter +# TODO: multiplicity can be obtained from mol so doesn't need to be passed as a parameter def write_gamess_input(multiplicity, mol, molname, mol_input_path): conf = generate_3D_mol(mol) mol = AllChem.AddHs(mol) @@ -210,7 +210,7 @@ def write_gamess_input(multiplicity, mol, molname, mol_input_path): for mol in molfile: chem_class, inchikey, n_atoms, molname = get_props(mol) - #TODO: Extract function to construct the paths as they are often re-used + # TODO: Extract function to construct the paths as they are often re-used proj_dir = Path(args.project_dirname) Path.mkdir(proj_dir, parents=True, exist_ok=True) diff --git a/data/simulated_spectra.msp b/data/simulated_spectra_v0.msp similarity index 100% rename from data/simulated_spectra.msp rename to data/simulated_spectra_v0.msp diff --git a/data/simulated_spectra_v1.msp b/data/simulated_spectra_v1.msp new file mode 100644 index 0000000..83b3b76 --- /dev/null +++ b/data/simulated_spectra_v1.msp @@ -0,0 +1,702550 @@ +NAME: Acenaphthylene +INCHIKEY: HXGDTGSAIMULJN-UHFFFAOYSA-N +Num Peaks: 303 +15.023475 0.544378010544129265 +16.026829 0.005656618774201655 +16.029751 0.000220101891285961 +25.007825 0.459860571123909934 +26.011179 0.010079753795246844 +26.014101 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