MassBank Record: MSBNK-EPA-ENTACT_AGILENT002084

Quinolinic acid; ESI-QTOF; MS2; CE: 10; [M-H]-

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ACCESSION: MSBNK-EPA-ENTACT_AGILENT002084
RECORD_TITLE: Quinolinic acid; ESI-QTOF; MS2; CE: 10; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

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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

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AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

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MS$FOCUSED_ION: PRECURSOR_M/Z 166.0145812044
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

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PK$SPLASH: splash10-00b9-7900000000-d2cf4cd629f941dfa44b
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  78.034923 100 999
  122.024752 98.737895 986
  166.014581 17.621989 176
//