ACCESSION: MSBNK-Univ_Connecticut-CO000316
RECORD_TITLE: Oxaprozin; LC-ESI-QTOF; MS2; CE:10 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$NAME: Oxaprozin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₅NO₃
CH$EXACT_MASS: 293.10519
CH$SMILES: [H]OC(=O)C([H])([H])C([H])([H])c(n1)oc(c(c([H])3)c([H])c([H])c([H])c([H])3)c1c(c([H])2)c([H])c([H])c([H])c([H])2
CH$IUPAC: InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)
CH$LINK: PUBCHEM CID:4614
CH$LINK: INCHIKEY OFPXSFXSNFPTHF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1045118

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 294.11313
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0090000000-a5f8be833748a4bcb3f8
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  234.088 110.381 11
  276.1017 577.966 58
  294.1104 10000 999
//