Some losartan and metribuzin-desamino records have incorrect exact masses

[dlswee]

EQ009101:EQ009159, metribuzin-desamino, exact mass incorrect, average mass used instead
EQ279401:EQ279459, losartan, exact mass incorrect, off by the mass of one hydrogen; formula okay

[sneumann]

Hi, thanks for the report ! So indeed

https://massbank.eu/MassBank/RecordDisplay?id=EQ009101 (and the related records)
has CH$EXACT_MASS: 199.27332 and should have CH$EXACT_MASS: 199.07793
Checking EQ009101, also the PubChem https://pubchem.ncbi.nlm.nih.gov/compound/37208 seems wrong,
and should be https://pubchem.ncbi.nlm.nih.gov/compound/135502804. I didn't check the other CH$ fields, though.

and also: https://massbank.eu/MassBank/RecordDisplay?id=EQ279401 (and the related records)
has CH$EXACT_MASS: 421.15436 and should have 422.16219, checked in PubChem and via formula

> library(rcdk) ; get.exact.mass(parse.smiles("Clc1nc(n(c1CO)Cc4ccc(c2ccccc2c3[nH]nnn3)cc4)CCCC")[[1]])
[1] 422.1622

PubChem CID correct this time :-)

We'll get that fixed in the near future !
Yours, Steffen

[dlswee]

On 2021-11-01 10:26, Steffen Neumann wrote: Hi, thanks for the report ! So indeed https://massbank.eu/MassBank/RecordDisplay?id=EQ009101 (and the related records) has CH$EXACT_MASS: 199.27332 and should have CH$EXACT_MASS: 199.07793 Checking EQ009101, also the PubChem https://pubchem.ncbi.nlm.nih.gov/compound/37208 seems wrong, and should be https://pubchem.ncbi.nlm.nih.gov/compound/135502804. I didn't check the other CH$ fields, though. and also: https://massbank.eu/MassBank/RecordDisplay?id=EQ279401 (and the related records) has CH$EXACT_MASS: 421.15436 and should have 422.16219, checked in PubChem and via formula > library(rcdk) ; get.exact.mass(parse.smiles("Clc1nc(n(c1CO)Cc4ccc(c2ccccc2c3[nH]nnn3)cc4)CCCC")[[1]]) [1] 422.1622 PubChem CID correct this time :-) We'll get that fixed in the near future ! Yours, Steffen -- You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub [1], or unsubscribe [2]. Triage notifications on the go with GitHub Mobile for iOS [3] or Android [4]. Links: ------ [1] #184 (comment) [2] https://github.com/notifications/unsubscribe-auth/AC2K46NLKWIGPPC5YPK4F7LUJ25U5ANCNFSM5HEL4LKA [3] https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675 [4] https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub

Thank you Steffen. Dan