ACCESSION: MSBNK-Univ_Connecticut-CO000319
RECORD_TITLE: Oxaprozin; 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$NAME: Oxaprozin
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0udi-0900000000-17067c043f8330e87007
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  77.0405 454.368 45
  91.053 111.786 11
  95.0483 217.152 22
  103.0548 10000 999
  104.0486 291.447 29
  115.0537 560.422 56
  117.0695 458.954 46
  128.0517 138.386 14
  152.0632 107.108 11
  165.0707 143.66 14
  206.0937 148.131 15
//