ACCESSION: MSBNK-Keio_Univ-KO000740
RECORD_TITLE: Etodolac; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-000f-0090000000-0d0a55600dd433d684b1
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  59.100 272277.5 2
  59.900 49505.0 1
  97.400 39604.0 1
  111.100 59406.0 1
  130.100 34653.5 1
  135.400 59406.0 1
  136.000 59406.0 1
  149.400 282178.5 2
  154.500 84158.5 1
  174.300 24752.5 1
  185.200 24752.5 1
  212.400 10806941.5 75
  226.300 544555.0 4
  238.100 69307.0 1
  241.500 94059.5 1
  242.300 144267471.0 999
  253.300 2559408.5 18
  256.100 108911.0 1
  268.100 24752.5 1
  286.300 139024891.5 963
//