ACCESSION: MSBNK-Keio_Univ-KO000741
RECORD_TITLE: Etodolac; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-01ox-0090000000-17b2c48a871d73f3071a
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  59.200 247525.0 2
  77.100 44554.5 1
  79.300 24752.5 1
  96.800 44554.5 1
  111.300 29703.0 1
  136.000 54455.5 1
  149.400 84158.5 1
  155.600 34653.5 1
  157.000 84158.5 1
  158.400 64356.5 1
  170.100 49505.0 1
  181.900 29703.0 1
  184.200 99010.0 1
  185.100 1668318.5 16
  186.800 19802.0 1
  194.100 123762.5 1
  197.000 1262377.5 12
  198.500 643565.0 6
  207.800 54455.5 1
  209.100 54455.5 1
  210.200 39604.0 1
  210.600 44554.5 1
  212.400 88851574.0 853
  214.500 232673.5 2
  224.100 613862.0 6
  226.100 257426.0 2
  227.000 44554.5 1
  238.200 74257.5 1
  240.200 54455.5 1
  242.200 104104064.5 999
  253.400 1287130.0 12
  256.200 24752.5 1
  286.500 2702973.0 26
//