MassBank Record: CO000242

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Ketorolac; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
Mass Spectrum
Chemical Structure
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metabolomics-usi visualisation

ACCESSION: CO000242
RECORD_TITLE: Ketorolac; LC-ESI-QTOF; MS2; CE:20 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 20 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-0900000000-49260d5fd66684718972 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 77.0386 283.241 28 95.05 128.886 13 105.0335 10000 999 106.0657 274.09 27 178.0498 411.797 41 210.0916 138.258 14 256.0952 690.187 69 //