ACCESSION: MSBNK-Univ_Connecticut-CO000043
RECORD_TITLE: Amfenac; LC-ESI-QTOF; MS2; CE:30 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$NAME: Amfenac
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₃NO₃
CH$EXACT_MASS: 255.08954
CH$SMILES: [H]OC(=O)C([H])([H])c(c([H])2)c(N([H])[H])c(c([H])c([H])2)C(=O)c(c([H])1)c([H])c([H])c([H])c([H])1
CH$IUPAC: InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)
CH$LINK: PUBCHEM CID:2136
CH$LINK: INCHIKEY SOYCMDCMZDHQFP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90199533

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 256.09748
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-1970000000-55747a25e76472a3430a
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  57.07 217.987 22
  70.0651 330.906 33
  71.0852 117.844 12
  77.039 408.994 41
  88.0764 489.293 49
  95.05 116.631 12
  104.0505 692.577 69
  105.034 875.089 87
  132.0446 4710.921 471
  144.0576 181.085 18
  150.055 994.29 99
  155.0861 197.859 20
  160.039 412.919 41
  165.0708 693.79 69
  167.0738 786.581 79
  180.0799 155.389 16
  181.0866 138.116 14
  182.0961 565.81 57
  183.0801 274.804 27
  192.0812 335.832 34
  193.0728 174.804 17
  195.0682 2576.017 257
  208.0758 174.019 17
  209.0838 985.724 98
  210.091 10000 999
  256.2629 311.42 31
//