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MassBank Record: CO000189

Etodolac; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CO000189
RECORD_TITLE: Etodolac; 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$NAME: Etodolac
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0006-0900000000-a45c507a9469f25641f1
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  57.0359 104.103 10
  115.0553 298.814 30
  116.0614 247.454 25
  117.0667 1150.272 115
  118.0647 124.123 12
  127.0568 101.434 10
  129.0676 139.545 14
  130.0667 474.098 47
  142.0655 311.073 31
  143.0735 10000 999
  144.081 4030.648 403
  145.072 349.184 35
  154.0671 202.076 20
  155.0769 133.861 13
  156.0817 907.563 91
  157.089 1177.954 118
  158.0948 332.625 33
  167.0733 675.729 68
  168.0792 507.662 51
  169.0905 107.464 11
  170.0968 242.709 24
  171.106 394.315 39
  172.112 1890.756 189
  180.0821 1885.813 188
  181.088 1089.965 109
  182.0952 619.871 62
  184.1122 110.628 11
  194.0965 1090.954 109
  195.1062 560.059 56
  196.1109 515.077 51
  198.0886 191.498 19
  208.1115 339.644 34
  209.118 300.544 30
  210.1266 421.206 42
  212.1043 190.657 19
  228.1385 121.849 12
//

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