ACCESSION: MSBNK-Univ_Connecticut-CO000045
RECORD_TITLE: Amfenac; 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$NAME: Amfenac
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-016r-3900000000-63edea9447b805c8183e
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  51.0235 194.144 19
  68.0136 104.084 10
  70.0642 157.143 16
  77.039 10000 999
  78.0351 444.61 44
  91.0546 195.449 20
  92.0282 160.145 16
  95.0498 2165.237 216
  96.0452 204.401 20
  102.0346 160.034 16
  104.0504 4198.06 419
  105.0343 1836.255 183
  115.055 936.031 94
  116.0608 128.515 13
  118.0651 182.134 18
  120.045 217.643 22
  127.0548 185.192 19
  128.0616 504.849 50
  129.0698 175.476 18
  132.045 1493.1 149
  139.055 1042.708 104
  140.0581 770.048 77
  141.0693 251.772 25
  145.0659 228.833 23
  150.0534 248.974 25
  152.0624 944.61 94
  153.0698 581.126 58
  154.0714 241.701 24
  155.0834 164.472 16
  163.0555 211.302 21
  164.063 825.438 82
  165.0707 2323.76 232
  166.0656 2696.755 269
  167.0736 6083.551 608
  168.059 143.006 14
  177.0566 197.314 20
  179.0732 320.216 32
  180.0813 3079.075 308
  181.0861 194.33 19
  182.0864 115.927 12
  190.0657 439.388 44
  191.0751 190.041 19
  192.0829 138.493 14
  195.0679 1234.8 123
  208.0757 678.105 68
  209.0825 219.508 22
//