ACCESSION: MSBNK-Keio_Univ-KO000743
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

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

PK$SPLASH: splash10-03dj-0980000000-50aec638935d673b713e
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  43.200 123762.5 10
  58.900 232673.5 19
  76.900 99010.0 8
  79.100 64356.5 5
  129.400 24752.5 2
  130.700 14851.5 1
  142.900 64356.5 5
  144.100 44554.5 4
  155.700 39604.0 3
  156.900 54455.5 4
  157.800 138614.0 11
  167.300 74257.5 6
  169.100 227723.0 18
  169.900 69307.0 6
  171.200 84158.5 7
  179.400 138614.0 11
  180.400 64356.5 5
  181.200 267327.0 22
  182.200 866337.5 70
  183.300 257426.0 21
  184.200 801981.0 65
  185.100 722773.0 58
  193.400 138614.0 11
  194.500 826733.5 67
  195.300 242574.5 20
  196.300 1792081.0 145
  197.200 7980206.0 644
  198.400 485149.0 39
  208.000 504951.0 41
  208.400 193069.5 16
  210.300 1420793.5 115
  211.000 39604.0 3
  212.400 12381200.5 999
  221.400 29703.0 2
  224.600 108911.0 9
  227.200 19802.0 2
  241.900 128713.0 10
//