MassBank Record: MSBNK-RIKEN_ReSpect-PS063903
ACCESSION: MSBNK-RIKEN_ReSpect-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
//