MassBank Record: CO000244

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Ketorolac; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: CO000244
RECORD_TITLE: Ketorolac; LC-ESI-QTOF; MS2; CE:40 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 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 256.09748 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-056r-9500000000-a993ea029f81823db36e PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 77.0392 10000 999 78.04 126.941 13 79.0538 166.089 17 95.0499 3414.716 341 104.0502 487.287 49 105.036 6804.176 680 106.0668 238.256 24 118.0648 266.712 27 132.0447 372.453 37 133.053 178.481 18 134.0605 158.966 16 178.0493 346.355 35 210.0906 306.281 31 //