MassBank Record: MSBNK-EPA-ENTACT_AGILENT002086
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
//