MassBank Record: MSBNK-EPA-ENTACT_AGILENT002085
ACCESSION: MSBNK-EPA-ENTACT_AGILENT002085
RECORD_TITLE: Quinolinic acid; ESI-QTOF; MS2; CE: 10; [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 10
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: splash10-0udi-2900000000-5791d66644cfbd50459d
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
45.033491 1.966284 19
78.033826 35.88938 358
79.017841 4.793926 47
80.025666 1.68738 16
80.049476 2.789572 27
94.02874 1.053705 10
106.02874 44.967851 449
122.023655 5.210415 52
124.039305 42.274101 422
150.018569 99.999999 999
168.029134 6.942762 69
//