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MassBank Record: CO000317

Oxaprozin; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CO000317
RECORD_TITLE: Oxaprozin; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-004i-0190000000-f93564dbf72195f07577
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  103.0546 2695.581 269
  117.0692 267.84 27
  206.0968 1850.245 185
  234.0901 4624.386 462
  276.0995 10000 999
  294.1121 2283.142 228
//

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