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MassBank Record: KO000739

Etodolac; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

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

ACCESSION: KO000739
RECORD_TITLE: Etodolac; LC-ESI-QQ; MS2; CE:10 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID E034

CH$NAME: Etodolac
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H21NO3
CH$EXACT_MASS: 287.15214
CH$SMILES: CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O
CH$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$LINK: KEGG C06991
CH$LINK: INCHIKEY NNYBQONXHNTVIJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9020615

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 286
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0090000000-1644ab62d0cb24cc769e
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  58.800 99010.0 1
  60.100 49505.0 1
  111.100 39604.0 1
  130.100 24752.5 1
  153.700 34653.5 1
  154.600 29703.0 1
  182.700 14851.5 1
  212.200 237624.0 1
  226.100 391089.5 1
  240.100 39604.0 1
  242.200 4178222.0 11
  253.300 2965349.5 8
  268.300 79208.0 1
  286.300 370520172.5 999
  501.000 9901.0 1
//

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