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MassBank Record: PS063903

6-Hydroxynicotinate, ,6-Dihydro-6-oxo-3-pyridinecarboxylic acid, 2-Hydroxy-5-pyridinecarboxylic acid, 6-Hydroxypyridine-3-carboxylic acid, 6-Hydroxynicotinic Acid; LC-ESI-QQ; MS2

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

ACCESSION: PS063903
RECORD_TITLE: 6-Hydroxynicotinate, ,6-Dihydro-6-oxo-3-pyridinecarboxylic acid, 2-Hydroxy-5-pyridinecarboxylic acid, 6-Hydroxypyridine-3-carboxylic acid, 6-Hydroxynicotinic 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 W chemical, 320-64592.
COMMENT: PRIMe compound in-house ID S0024
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$NAME: 6-Hydroxynicotinate
CH$NAME: ,6-Dihydro-6-oxo-3-pyridinecarboxylic acid
CH$NAME: 2-Hydroxy-5-pyridinecarboxylic acid
CH$NAME: 6-Hydroxypyridine-3-carboxylic acid
CH$NAME: 6-Hydroxynicotinic Acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C6H5NO3
CH$EXACT_MASS: 139.11
CH$SMILES: C1=CC(=O)NC=C1C(=O)O
CH$IUPAC: InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
CH$LINK: CAS 5006-66-6
CH$LINK: KEGG C01020
CH$LINK: PUBCHEM CID:72924
CH$LINK: INCHIKEY BLHCMGRVFXRYRN-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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 140.09

PK$SPLASH: splash10-00dl-3900000000-386387037323d542887d
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  51.0 5345.0 120
  66.0 2936.0 66
  77.0 6012.0 135
  78.0 16985.0 380
  93.0 3497.0 78
  94.0 5175.0 116
  121.0 9793.0 219
  122.0 44599.0 999
  138.0 3188.0 71
  139.0 10535.0 236
  140.0 38933.0 872
//

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