ACCESSION: MSBNK-Keio_Univ-KO002866
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

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

PK$SPLASH: splash10-00di-0910000000-4c9034687504f43ca35d
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  55.500 19802.0 2
  57.300 143564.5 13
  61.400 9901.0 1
  69.300 99010.0 9
  70.900 193069.5 17
  77.100 59406.0 5
  83.100 133663.5 12
  85.000 292079.5 26
  85.500 39604.0 4
  88.200 14851.5 1
  88.900 108911.0 10
  91.000 148515.0 13
  93.200 24752.5 2
  95.200 247525.0 22
  97.100 113861.5 10
  99.000 44554.5 4
  101.300 19802.0 2
  103.100 188119.0 17
  103.400 34653.5 3
  104.700 39604.0 4
  107.300 366337.0 33
  108.800 39604.0 4
  109.400 29703.0 3
  111.100 64356.5 6
  112.900 49505.0 4
  115.000 24752.5 2
  116.800 59406.0 5
  118.200 29703.0 3
  119.300 1064357.5 96
  122.900 24752.5 2
  135.200 128713.0 12
  137.700 74257.5 7
  138.400 252475.5 23
  143.300 485149.0 44
  144.300 727723.5 66
  145.000 113861.5 10
  146.900 24752.5 2
  154.800 49505.0 4
  156.200 54455.5 5
  157.500 123762.5 11
  168.100 49505.0 4
  170.400 19802.0 2
  172.300 11059417.0 999
  176.000 14851.5 1
  182.300 79208.0 7
  195.200 108911.0 10
  196.300 118812.0 11
  197.200 49505.0 4
  208.400 29703.0 3
  209.500 64356.5 6
  210.300 331683.5 30
  211.100 138614.0 13
  224.300 450495.5 41
  226.200 79208.0 7
  228.100 54455.5 5
  228.300 108911.0 10
  229.300 306931.0 28
  242.100 44554.5 4
  247.400 59406.0 5
  252.400 123762.5 11
  271.200 14851.5 1
  288.500 54455.5 5
//