ACCESSION: MSBNK-Keio_Univ-KO008956
RECORD_TITLE: Etodolac; LC-ESI-IT; MS2; m/z: 288; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70

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

PK$SPLASH: splash10-00di-0930000000-16f06e354549b4eacb4c
PK$ANNOTATION: m/z struct. num formula mass
  172.1 1 1 C12H14N 172.11262
  270.2 0 1 C17H20NO2 270.1494
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  88.2 21.78 1
  115.0 64.15 1
  117.1 316.93 1
  130.1 39.59 1
  143.1 1797.00 3
  144.1 3150.83 5
  157.2 91.57 1
  158.1 218.54 1
  171.1 53.57 1
  172.1 583459.41 999
  172.9 224.77 1
  174.0 318.66 1
  175.1 139.62 1
  176.2 27.90 1
  181.1 18.98 1
  182.0 483.86 1
  184.0 209.97 1
  185.9 140.79 1
  188.1 297.33 1
  189.1 105.57 1
  195.1 34.12 1
  196.2 292.80 1
  198.2 508.42 1
  199.0 136.79 1
  200.2 466.83 1
  204.1 61.10 1
  209.2 164.31 1
  210.1 12687.31 22
  211.3 209.14 1
  214.0 276.09 1
  215.1 383.70 1
  216.1 177.40 1
  217.9 95.13 1
  222.2 55.78 1
  224.1 5274.46 9
  226.2 1094.19 2
  227.3 84.66 1
  228.1 10494.47 18
  229.2 1108.59 2
  230.9 154.58 1
  232.0 608.31 1
  234.1 32.00 1
  238.0 75.47 1
  242.1 524.19 1
  243.0 1272.01 2
  244.2 1028.36 2
  245.2 168.62 1
  246.2 641.21 1
  252.2 4775.96 8
  253.0 214.48 1
  254.2 218.74 1
  255.3 71.98 1
  256.2 16224.02 28
  258.2 2809.34 5
  259.0 1013.70 2
  260.2 751.93 1
  269.3 278.22 1
  270.2 140208.99 240
  271.2 156.10 1
  274.1 710.72 1
  288.2 3813.42 7
  289.1 200.67 1
  292.9 100.15 1
//