ACCESSION: MSBNK-Keio_Univ-KO002868
RECORD_TITLE: Etodolac; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0006-1900000000-b6f0e91141ccbee49a24
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  42.800 54455.5 17
  54.800 69307.0 22
  57.300 39604.0 12
  66.600 39604.0 12
  69.300 74257.5 23
  76.800 108911.0 34
  78.900 54455.5 17
  80.800 49505.0 16
  82.900 34653.5 11
  83.100 39604.0 12
  88.700 19802.0 6
  91.100 599010.5 189
  93.100 39604.0 12
  94.500 29703.0 9
  115.700 19802.0 6
  117.100 361386.5 114
  119.300 128713.0 41
  127.800 29703.0 9
  130.300 89109.0 28
  142.900 3173270.5 999
  144.100 856436.5 270
  155.900 188119.0 59
  157.000 326733.0 103
  167.000 108911.0 34
  172.200 381188.5 120
  180.200 202970.5 64
  182.200 64356.5 20
  193.400 14851.5 5
  194.500 108911.0 34
  195.400 54455.5 17
  196.500 84158.5 26
  209.300 24752.5 8
  211.200 34653.5 11
  224.500 24752.5 8
//