ACCESSION: MSBNK-Univ_Connecticut-CO000188
RECORD_TITLE: Etodolac; 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$NAME: Etodolac
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00dl-0910000000-c7918fc03d252733ba5b
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  57.0338 122.184 12
  117.0703 283.08 28
  130.0641 173.597 17
  143.0737 4127.447 412
  144.0804 4028.273 402
  145.091 191.562 19
  156.0795 152.153 15
  157.0879 508.482 51
  158.0972 305.35 31
  167.0707 139.887 14
  168.0806 327.055 33
  171.1026 317.66 32
  172.1124 10000 999
  180.0797 406.612 41
  181.0888 666.377 67
  182.0987 605.481 60
  186.1306 105.611 11
  194.0981 387.125 39
  195.105 956.503 96
  196.1124 641.583 64
  197.1156 110.135 11
  199.0955 116.659 12
  200.1427 446.281 45
  208.1103 228.143 23
  209.1207 486.298 49
  210.1284 1071.335 107
  211.1379 158.982 16
  223.1021 172.684 17
  224.143 610.7 61
  228.1374 825.141 82
  246.1441 116.877 12
//