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

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Thank you Steffen.

Dan