ACCESSION: MSBNK-EPA-ENTACT_AGILENT002087
RECORD_TITLE: Quinolinic acid; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Quinolinic acid
CH$NAME: 2,3-Pyridinedicarboxylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₅NO₄
CH$EXACT_MASS: 167.0218576561
CH$SMILES: OC(=O)C1C=CC=NC=1C(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$LINK: INCHIKEY GJAWHXHKYYXBSV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:1066

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 168.0291341078
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004i-9000000000-178e4720e7c9c3ed92da
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  39.022927 13.89196 138
  41.038577 1.124598 11
  43.017841 1.113024 11
  51.022927 6.119486 61
  52.018175 17.375401 173
  53.038577 6.255687 62
  53.99744 4.613704 46
  63.994366 2.31379 23
  66.033826 11.435848 114
  67.017841 5.529074 55
  78.033826 100.000003 999
  80.049476 4.122451 41
  94.02874 4.666756 46
//