ACCESSION: MSBNK-Univ_Connecticut-CO000190
RECORD_TITLE: Etodolac; 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$NAME: Etodolac
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₁NO₃
CH$EXACT_MASS: 287.15214
CH$SMILES: [H]OC(=O)C([H])([H])C(O3)(C([H])([H])C([H])([H])[H])c(n([H])1)c(C([H])([H])C([H])([H])3)c(c([H])2)c(c(c([H])c([H])2)C([H])([H])C([H])([H])[H])1
CH$IUPAC: InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
CH$LINK: PUBCHEM CID:3308
CH$LINK: INCHIKEY NNYBQONXHNTVIJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9020615

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$FOCUSED_ION: PRECURSOR_M/Z 288.16008
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0900000000-c71c8b6e48beac782768
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  77.0374 113.756 11
  90.0469 376.196 38
  91.0558 234.33 23
  103.0537 118.182 12
  106.0667 112.5 11
  115.0551 1493.421 149
  116.0622 1043.66 104
  117.0614 2298.445 230
  118.065 130.861 13
  127.0569 235.825 24
  128.056 493.182 49
  129.0698 327.871 33
  130.065 886.962 89
  131.0765 151.077 15
  142.0654 1880.383 188
  143.0729 10000 999
  144.08 1373.804 137
  145.0646 401.675 40
  146.0584 201.734 20
  152.0596 167.045 17
  153.0719 138.337 14
  154.0662 330.562 33
  155.0713 147.548 15
  156.0816 2423.445 242
  157.0884 864.833 86
  158.0957 241.089 24
  166.0685 138.935 14
  167.0734 1433.014 143
  168.0826 556.34 56
  169.0869 126.734 13
  170.0961 381.1 38
  171.1057 145.514 15
  172.1122 200.478 20
  178.0684 128.888 13
  179.0724 193.481 19
  180.0816 2809.809 281
  181.0887 734.45 73
  182.0953 268.78 27
  192.0784 154.246 15
  193.0895 377.99 38
  194.0965 1293.66 129
  195.1053 263.158 26
  196.1139 136.423 14
  198.0904 186.603 19
  208.1142 305.024 30
  210.125 116.687 12
  212.1096 147.847 15
  214.1183 100.239 10
//