MassBank Record: MT000123



 4-Pyridoxic acid; LC-ESI-IT; MS2; m/z: 182.1; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000123
RECORD_TITLE: 4-Pyridoxic acid; LC-ESI-IT; MS2; m/z: 182.1; [M-H]-
DATE: 2016.01.19 (2009.08.07, 2012.10.30)
AUTHORS: Evans A MMetabolon Inc., Mitchell MMetabolon Inc., DeHaven C DMetabolon Inc., Barrett TMetabolon Inc., Milgram EMetabolon Inc., Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: 4-Pyridoxic acid CH$NAME: pyridoxate CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C8H9NO4 CH$EXACT_MASS: 183.05316 CH$SMILES: OCc(c1)c(C(O)=O)c(O)c(C)n1 CH$IUPAC: InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) CH$LINK: CAS 82-82-6 CH$LINK: HMDB HMDB00017 CH$LINK: KEGG C00847 CH$LINK: INCHIKEY HXACOUQIXZGNBF-UHFFFAOYSA-N
AC$INSTRUMENT: LTQ XL, Thermo Finnigan AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 182.1 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-000i-0900000000-79e29b063e250dd7037b PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 108.2 0.6 6 137.2 0.5 5 138.1 100.0 999 139.1 5.9 59 164.1 0.2 2 182.2 0.7 7 //