MassBank Record: MSBNK-Univ_Connecticut-CO000320
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
//