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MassBank Record: CO000187

Etodolac; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+

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

ACCESSION: CO000187
RECORD_TITLE: Etodolac; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00di-0940000000-d9875ccdb5dd4639af09
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  143.0733 151.095 15
  144.081 253.344 25
  172.1134 10000 999
  182.0986 117.077 12
  190.1245 176.507 18
  200.1455 165.749 17
  210.1278 837.372 84
  211.1334 112.192 11
  224.1442 757.899 76
  226.16 119.674 12
  228.1392 874.588 87
  246.1496 1030.238 103
  252.1396 375.267 37
  270.1499 916.651 92
  288.1608 104.012 10
//

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