ACCESSION: MSBNK-RIKEN_ReSpect-PT210410
RECORD_TITLE: 4-Pyridoxylic acid, 2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine, 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid, 4-Pyridoxinsaeure, 4-PA, 4-Pyridoxic acid, 4-Pyridoxinic acid, 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid , 4-Pyridoxate, 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 4-Pyridoxylic acid
CH$NAME: 2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine
CH$NAME: 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid
CH$NAME: 4-Pyridoxinsaeure
CH$NAME: 4-PA
CH$NAME: 4-Pyridoxic acid
CH$NAME: 4-Pyridoxinic acid
CH$NAME: 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid
CH$NAME: 4-Pyridoxate
CH$NAME: 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C₈H₉NO₄
CH$EXACT_MASS: 183.163
CH$SMILES: CC1=NC=C(C(=C1O)C(=O)O)CO
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: INCHIKEY HXACOUQIXZGNBF-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

PK$SPLASH: splash10-052r-0900000000-725f61f22b0bc1a28b93
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  108.0458 1205.0 725
  138.0558 1661.0 999
  182.0454 808.5 486
//