ACCESSION: MSBNK-Univ_Connecticut-CO000320
RECORD_TITLE: Oxaprozin; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0udi-2900000000-0bbeccadc1d2ba259240
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  73.0264 108.439 11
  77.0385 1984.99 198
  91.053 581.1 58
  95.0498 435.136 43
  98.9839 159.749 16
  102.0476 227.294 23
  103.0554 10000 999
  104.0529 355.185 35
  105.0335 161.28 16
  115.0561 1145.045 114
  116.062 114.688 11
  117.0696 329.453 33
  128.0528 129.928 13
  152.0613 112.529 11
  165.071 425.793 43
  176.0616 209.833 21
  178.0769 211.518 21
//