MassBank Record: CO000243

Home Search Record Index Data Privacy Imprint


Ketorolac; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: CO000243
RECORD_TITLE: Ketorolac; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (2008.07.15, 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Ketorolac CH$COMPOUND_CLASS: N/A CH$FORMULA: C15H13NO3 CH$EXACT_MASS: 255.08954 CH$SMILES: [H]OC(=O)C([H])(C([H])([H])1)c(c([H])3)n(c(c([H])3)C(=O)c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])1 CH$IUPAC: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) CH$LINK: PUBCHEM CID:3826 CH$LINK: INCHIKEY OZWKMVRBQXNZKK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8023189
AC$INSTRUMENT: Micromass Q-TOF II AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 256.09748 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-3900000000-cf3a2eedecd98f879db6 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 77.0392 3368.512 337 95.0498 1294.422 129 105.0339 10000 999 105.0648 145.596 15 106.0663 151.303 15 118.0658 113.612 11 132.0448 211.07 21 133.0526 122.119 12 178.0489 976.093 98 210.0903 160.349 16 //