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MassBank Record: PS063902

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: PS063902
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 20

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

PK$SPLASH: splash10-0006-0900000000-39b75a48ecd19ba0753b
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  122.0 94137.0 300
  138.0 13023.0 42
  139.0 69474.0 222
  140.0 313244.0 999
//

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