MassBank Record: MSBNK-EPA-ENTACT_AGILENT002087
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
//