MassBank Record: CO000245

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Ketorolac; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+
Mass Spectrum
Chemical Structure
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metabolomics-usi visualisation

ACCESSION: CO000245
RECORD_TITLE: Ketorolac; LC-ESI-QTOF; MS2; CE:50 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 50 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 256.09748 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-9200000000-238f6cde2fac6b0ba421 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 51.024 255.807 26 65.0387 156.111 16 77.0389 10000 999 78.0418 369.374 37 79.0534 310.107 31 95.0496 2783.918 278 104.0503 626.782 63 105.0473 2641.358 264 106.0651 135.159 14 118.0653 239.308 24 132.0452 124.043 12 167.0752 102.323 10 //