ACCESSION: MSBNK-Keio_Univ-KO001702
RECORD_TITLE: Quinolinic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P094

CH$NAME: 2,3-Pyridinedicarboxylate
CH$NAME: Pyridine-2,3-dicarboxylate
CH$NAME: Quinolinic acid
CH$NAME: Quinolinate
CH$NAME: 2,3-Pyridinedicarboxylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₅NO₄
CH$EXACT_MASS: 167.02186
CH$SMILES: OC(=O)c(c1)c(ncc1)C(O)=O
CH$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: CHEBI 16675
CH$LINK: KEGG C03722
CH$LINK: NIKKAJI J4.298F
CH$LINK: PUBCHEM SID:6487
CH$LINK: INCHIKEY GJAWHXHKYYXBSV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8041327

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 166
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0100-5900000000-4af865513d09a8bab44f
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.100 29703.0 14
  78.200 1945546.5 939
  100.100 9901.0 5
  122.300 2069309.0 999
  136.200 44554.5 22
  145.200 14851.5 7
  147.700 14851.5 7
  150.000 19802.0 10
  151.000 14851.5 7
  166.200 1217823.0 588
//