ACCESSION: MSBNK-RIKEN-PR100876
RECORD_TITLE: 4-Pyridoxic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 4-Pyridoxate
CH$NAME: 4-PA
CH$NAME: 4-Pyridoxic acid
CH$NAME: 4-Pyridoxylic acid
CH$NAME: 4-Pyridoxinic acid
CH$NAME: 4-Pyridoxinsaeure
CH$NAME: 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid
CH$NAME: 2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine
CH$NAME: 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid
CH$COMPOUND_CLASS: Pyridines
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: CHEMSPIDER 6467
CH$LINK: KEGG C00847
CH$LINK: PUBCHEM CID:6723
CH$LINK: INCHIKEY HXACOUQIXZGNBF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20861650

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 182.04536
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-052r-0900000000-725f61f22b0bc1a28b93
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  108.0458 1205 725
  138.0558 1661 999
  182.0454 808.5 486
//