ACCESSION: MSBNK-EPA-ENTACT_AGILENT002086
RECORD_TITLE: Quinolinic acid; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-004i-9300000000-335901488f0afb557636
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  39.022927 1.118515 11
  45.033491 1.280199 12
  53.038577 1.283701 12
  66.033826 2.943997 29
  78.033826 100.000004 999
  79.017841 2.477773 24
  80.025666 1.090423 10
  80.049476 7.2994 72
  94.02874 12.660683 126
  106.02874 19.580761 195
  122.023655 9.245314 92
  124.039305 13.240832 132
  150.018569 5.098475 50
//