BS003840/41/42/43/44/45 mixup in InChi, SMILES, MolecularFormula and exact mass

[meier-rene]

The metadata of the Kaempferol-7-O-glucoside spectra in MassBank are not consistent. We have a mixup of the protonated and deprotonated form in InChi, SMILES, MolecularFormula and exact mass.

[meier-rene]

And here are the links: https://massbank.eu/MassBank/jsp/RecordDisplay.jsp?id=BS003840&dsn=BS https://massbank.eu/MassBank/jsp/RecordDisplay.jsp?id=BS003841&dsn=BS https://massbank.eu/MassBank/jsp/RecordDisplay.jsp?id=BS003842&dsn=BS https://massbank.eu/MassBank/jsp/RecordDisplay.jsp?id=BS003843&dsn=BS https://massbank.eu/MassBank/jsp/RecordDisplay.jsp?id=BS003844&dsn=BS https://massbank.eu/MassBank/jsp/RecordDisplay.jsp?id=BS003845&dsn=BS

[sneumann]

We need the authoritative values from the contributors:

CH$NAME: Kaempferol-7-O-glucoside
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C21H19O11 ???
CH$EXACT_MASS: 447.0927 ???
CH$SMILES: C1(=C(... ???
CH$IUPAC: InChI=1S/C21H... ???

[schymane]

To be consistent with the way this is generally stored in MassBank, it should be the neutral form in the CH$ fields - ie formula is H20 not H19. The precursor field tells us what was detected and should presumably indicate [M+H]+?

httpshttps://en.m.wikipedia.org/wiki/Kaempferol_7-O-glucoside://https://en.m.wikipedia.org/wiki/Kaempferol_7-O-glucosideen.m.wikipedia.orghttps://en.m.wikipedia.org/wiki/Kaempferol_7-O-glucoside/wiki/https://en.m.wikipedia.org/wiki/Kaempferol_7-O-glucosideKaempferolhttps://en.m.wikipedia.org/wiki/Kaempferol_7-O-glucoside_7-O-glucosidehttps://en.m.wikipedia.org/wiki/Kaempferol_7-O-glucoside

[meier-rene]

I understand. This is an valuable information from a MassBank veteran. The neutral form should appear in MassBank. Thanks!

[sneumann]

Rene has committed fixes for the BS records in 44b279e181638e3b200ba4ea50a1952119268408, f15b2229459622caa4fc0ba0156616e4aeffe9d7, bb2f14072973c263f9684899ea1bb35124220931 and 4618bcb272e8522091e800e767b5f5be754aa37e.