ACCESSION: MSBNK-RIKEN_ReSpect-PS104104
RECORD_TITLE: 4-Pyridoxylic acid, 2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine, 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-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, P9630.
COMMENT: PRIMe compound in-house ID N0099
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: 4-Pyridoxylic acid
CH$NAME: 2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine
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: KEGG C00847
CH$LINK: PUBCHEM CID:6723
CH$LINK: INCHIKEY HXACOUQIXZGNBF-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 184.19

PK$SPLASH: splash10-00kb-1900000000-bf08b1aa583e37c599a4
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0 1938.0 32
  64.0 3251.0 53
  65.0 13947.0 229
  91.0 1936.0 32
  92.0 8356.0 137
  120.0 3244.0 53
  138.0 3948.0 65
  145.0 2768.0 46
  146.0 4495.0 74
  147.0 19177.0 315
  148.0 60739.0 999
  149.0 2240.0 37
  164.0 5470.0 90
  165.0 9323.0 153
  166.0 20045.0 330
  183.0 2037.0 34
  184.0 1894.0 31
//