ACCESSION: MSBNK-Univ_Connecticut-CO000044
RECORD_TITLE: Amfenac; 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$NAME: Amfenac
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0gc1-1900000000-dbc936c5d6ed98c0653d
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  57.0697 334.934 33
  68.0131 115.459 12
  70.0653 536.9 54
  77.0391 6445.415 644
  78.0348 196.376 20
  88.0764 306.769 31
  91.054 194.956 19
  95.0499 1572.271 157
  96.0462 173.865 17
  104.0502 7901.747 789
  105.0344 3087.336 308
  115.0562 475.109 47
  116.0611 144.127 14
  118.0663 112.402 11
  120.0448 124.214 12
  128.063 308.952 31
  129.0691 200.764 20
  132.0448 10000 999
  139.0554 218.144 22
  140.0596 219.651 22
  141.07 373.144 37
  144.0576 487.773 49
  145.0663 183.057 18
  150.0553 1671.179 167
  152.0623 778.821 78
  153.0705 685.153 68
  154.0737 415.721 42
  155.086 772.707 77
  160.0404 166.55 17
  164.0619 290.393 29
  165.0707 4449.782 445
  166.0685 893.013 89
  167.0739 8840.611 883
  168.0591 186.397 19
  177.0564 182.86 18
  179.0753 138.122 14
  180.0814 2644.105 264
  181.0879 783.406 78
  182.0961 817.904 82
  183.0774 478.821 48
  190.0662 349.563 35
  191.0736 407.205 41
  192.0809 341.266 34
  193.083 415.939 42
  194.0654 214.039 21
  195.0685 8384.279 838
  208.0759 1224.672 122
  209.0839 2096.07 209
  210.0916 2569.869 257
//