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MassBank Record: PS104102

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

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS104102
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 20

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

PK$SPLASH: splash10-014i-0900000000-9e880c2ac7caf4e756d1
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  147.0 14958.0 33
  148.0 73577.0 161
  165.0 104186.0 228
  166.0 457477.0 999
  183.0 49177.0 107
  184.0 150666.0 329
//

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