ACCESSION: MSBNK-RIKEN_ReSpect-PS000504
RECORD_TITLE: Quinolinic acid, 2,3-Pyridinedicarboxylic acid, Quinolinate; 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 Aldrich, P63204.
COMMENT: PRIMe compound in-house ID 5
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$NAME: Quinolinic acid
CH$NAME: 2,3-Pyridinedicarboxylic acid
CH$NAME: Quinolinate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Quinolinic acid
CH$FORMULA: C₇H₅NO₄
CH$EXACT_MASS: 167.12
CH$SMILES: C1=CC(=C(N=C1)C(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
CH$LINK: CAS 89-00-9
CH$LINK: KEGG C03722
CH$LINK: PUBCHEM CID:1066
CH$LINK: INCHIKEY GJAWHXHKYYXBSV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8041327

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 168.1

PK$SPLASH: splash10-0059-9000000000-df2d0cd8d6b68d8a0158
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
78.0 71766.0 999
84.0 50158.0 698
//