ACCESSION: MSBNK-Keio_Univ-KO000742
RECORD_TITLE: Etodolac; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-03di-0290000000-fe771b5ef7a99c3f79dd
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  59.300 262376.5 3
  70.700 9901.0 1
  77.400 59406.0 1
  113.000 14851.5 1
  130.900 69307.0 1
  142.400 14851.5 1
  144.100 64356.5 1
  156.100 108911.0 1
  156.900 118812.0 2
  158.400 227723.0 3
  169.600 94059.5 1
  171.200 59406.0 1
  171.500 24752.5 1
  179.400 44554.5 1
  180.800 29703.0 1
  182.100 292079.5 4
  183.500 89109.0 1
  184.200 613862.0 8
  185.200 2970300.0 38
  194.600 772278.0 10
  195.200 113861.5 1
  196.300 1024753.5 13
  197.300 12321794.5 159
  198.500 782179.0 10
  199.600 79208.0 1
  208.100 361386.5 5
  209.500 198020.0 3
  210.100 1272278.5 16
  212.300 77212948.5 999
  213.200 49505.0 1
  214.100 198020.0 3
  222.300 24752.5 1
  224.200 618812.5 8
  226.100 44554.5 1
  227.100 84158.5 1
  238.000 59406.0 1
  242.300 7693077.0 100
  253.600 99010.0 1
//