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MassBank Record Style:
Line 1 defines the record format of line 2 or later lines. Examples
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
PK$ANNOTATION: m/z num {formula unsaturation mass error(ppm)}
PK$ANNOTATION: m/z num {type mass error(ppm) formula}
PK$ANNOTATION: m/z structure num {type mass error(ppm) formula}
Charge can be auto-implied from ION_MODE.
If we don't have the error for AnnotFormula, how about:
PK$ANNOTATION: m/z formula
If structure present, then e.g.
PK$ANNOTATION: m/z formula structure
or
PK$ANNOTATION: m/z formula putative_smiles
170.0042 C7H7O3S- [CH2]c1ccc(cc1)S(=O)([O-])=O
183.0115 C8H7O3S- O=S([O-])(=O)c1ccc(C=C)cc1
as in http://www.massbank.eu/MassBank/jsp/Dispatcher.jsp?type=disp&id=LIT00035&site=24
into format like http://www.massbank.eu/MassBank/jsp/FwdRecord.jsp?id=EA281801
The AnnotFormula shows "uncharged" fragment formulas, EA has added "+/-" at the end.
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