ACCESSION: MSBNK-Keio_Univ-KO008957
RECORD_TITLE: Etodolac; LC-ESI-IT; MS3; m/z: 288/172; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID E034
COMMENT: [MS2] KO008956

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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70/0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 288/172
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00di-0900000000-8a146df68be1b53ea0d5
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  91.0 1.62 1
  117.2 28.54 16
  118.1 5.84 3
  129.1 4.92 3
  130.1 9.61 6
  130.9 1.85 1
  131.9 1.39 1
  143.1 255.71 148
  144.1 586.45 339
  145.1 29.76 17
  153.1 5.15 3
  154.9 1.54 1
  157.1 45.68 26
  158.0 5.61 3
  172.1 424.61 245
  173.1 1730.51 999
  173.8 6.31 4
  188.1 2.84 2
  189.2 12.99 7
  192.9 2.31 1
  214.2 2.08 1
  217.1 2.61 2
  237.2 4.08 2
  284.4 2.46 1
//