ACCESSION: MSBNK-Keio_Univ-KO002864
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 288
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00dr-0890000000-e286df97fed2602fd759
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  72.100 34653.5 3
  95.000 19802.0 2
  104.200 64356.5 6
  104.900 29703.0 3
  107.200 39604.0 3
  113.300 39604.0 3
  118.200 39604.0 3
  119.000 386139.0 33
  120.900 14851.5 1
  126.800 118812.0 10
  131.900 64356.5 6
  135.000 1559407.5 134
  136.200 217822.0 19
  138.100 306931.0 26
  141.500 19802.0 2
  145.400 14851.5 1
  155.800 94059.5 8
  156.900 133663.5 11
  161.000 44554.5 4
  170.000 74257.5 6
  172.200 11653477.0 999
  173.100 34653.5 3
  182.200 29703.0 3
  183.800 29703.0 3
  191.200 44554.5 4
  198.000 74257.5 6
  199.700 19802.0 2
  217.700 24752.5 2
  221.000 9901.0 1
  226.000 34653.5 3
  228.200 133663.5 11
  229.300 1242575.5 107
  235.200 123762.5 11
  247.300 306931.0 26
  253.200 321782.5 28
  253.800 19802.0 2
  256.000 34653.5 3
  270.600 475248.0 41
  271.500 2831686.0 243
  288.400 11316843.0 970
//