ACCESSION: MSBNK-Keio_Univ-KO002867
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

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

PK$SPLASH: splash10-006x-1900000000-c7af982a125d43d0a322
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  43.100 79208.0 20
  55.300 84158.5 22
  57.300 193069.5 50
  66.800 34653.5 9
  69.000 118812.0 30
  70.900 123762.5 32
  74.800 34653.5 9
  77.100 153465.5 39
  79.000 84158.5 22
  81.100 74257.5 19
  83.200 79208.0 20
  85.400 49505.0 13
  89.000 39604.0 10
  90.900 470297.5 121
  93.300 29703.0 8
  95.200 178218.0 46
  101.400 24752.5 6
  107.200 217822.0 56
  109.400 19802.0 5
  116.900 297030.0 76
  119.100 658416.5 169
  126.900 14851.5 4
  128.100 14851.5 4
  129.800 84158.5 22
  132.900 9901.0 3
  134.800 44554.5 11
  138.300 44554.5 11
  143.100 2861389.0 734
  144.100 2000002.0 513
  145.200 79208.0 20
  147.500 24752.5 6
  156.300 24752.5 6
  157.300 331683.5 85
  158.000 44554.5 11
  167.900 59406.0 15
  170.400 44554.5 11
  172.300 3896043.5 999
  180.100 84158.5 22
  181.100 103960.5 27
  181.900 158416.0 41
  194.000 29703.0 8
  194.300 113861.5 29
  195.100 262376.5 67
  196.400 222772.5 57
  208.300 59406.0 15
  209.300 153465.5 39
  210.000 133663.5 34
  210.700 29703.0 8
  222.400 34653.5 9
  223.400 49505.0 13
  224.800 89109.0 23
  228.100 34653.5 9
  241.700 24752.5 6
//