ACCESSION: MSBNK-Keio_Univ-KO002865
RECORD_TITLE: Etodolac; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-00di-0920000000-0323497d51f9000f512d
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  57.500 54455.5 3
  60.900 9901.0 1
  68.800 19802.0 1
  71.000 163366.5 10
  81.300 14851.5 1
  82.800 59406.0 4
  85.300 163366.5 10
  95.200 103960.5 6
  98.700 34653.5 2
  101.200 34653.5 2
  103.900 64356.5 4
  105.000 39604.0 2
  106.100 24752.5 1
  107.000 282178.5 17
  109.300 49505.0 3
  112.900 29703.0 2
  115.400 34653.5 2
  117.900 19802.0 1
  119.300 1306932.0 77
  131.600 19802.0 1
  135.000 806931.5 48
  138.200 405941.0 24
  144.000 64356.5 4
  145.000 24752.5 1
  148.000 14851.5 1
  153.300 59406.0 4
  156.100 158416.0 9
  157.000 64356.5 4
  164.900 29703.0 2
  172.300 16891106.0 999
  174.100 39604.0 2
  182.300 24752.5 1
  185.300 24752.5 1
  193.300 29703.0 2
  198.200 44554.5 3
  205.900 19802.0 1
  210.200 173267.5 10
  211.500 59406.0 4
  217.500 108911.0 6
  221.000 24752.5 1
  224.400 232673.5 14
  226.400 49505.0 3
  228.500 89109.0 5
  229.300 2257428.0 134
  235.100 59406.0 4
  241.900 34653.5 2
  247.500 242574.5 14
  252.200 64356.5 4
  253.000 29703.0 2
  270.500 737624.5 44
  271.500 173267.5 10
  288.300 519802.5 31
//