MassBank Record: MSBNK-Univ_Connecticut-CO000244
ACCESSION: MSBNK-Univ_Connecticut-CO000244
RECORD_TITLE: Ketorolac; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 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
//