ACCESSION: MSBNK-Keio_Univ-KO002782
RECORD_TITLE: Diclofenac; 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 D128

CH$NAME: Diclofenac
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₁Cl₂NO₂
CH$EXACT_MASS: 295.01668
CH$SMILES: OC(=O)Cc(c2)c(ccc2)Nc(c(Cl)1)c(Cl)ccc1
CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
CH$LINK: CAS 15307-86-5
CH$LINK: KEGG C01690
CH$LINK: NIKKAJI J8.557J
CH$LINK: PUBCHEM SID:4831
CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6022923

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$FOCUSED_ION: PRECURSOR_M/Z 296
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0fr2-0690000000-0ad1d80cd74eb2ccbdb0
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  57.100 163366.5 23
  71.800 9901.0 1
  73.900 29703.0 4
  79.600 14851.5 2
  87.000 89109.0 12
  101.100 19802.0 3
  103.300 9901.0 1
  115.400 39604.0 6
  117.200 74257.5 10
  125.900 24752.5 3
  131.000 94059.5 13
  134.900 79208.0 11
  142.100 24752.5 3
  144.200 34653.5 5
  149.000 7163373.5 999
  153.300 44554.5 6
  163.100 84158.5 12
  164.100 74257.5 10
  167.000 89109.0 12
  170.300 876238.5 122
  175.300 24752.5 3
  179.900 74257.5 10
  181.100 435644.0 61
  187.100 14851.5 2
  189.300 29703.0 4
  192.200 400990.5 56
  199.400 163366.5 23
  203.100 14851.5 2
  205.200 1495051.0 208
  214.100 371287.5 52
  215.100 4975252.5 694
  219.000 24752.5 3
  223.400 44554.5 6
  227.100 39604.0 6
  236.300 34653.5 5
  250.200 5603966.0 782
  261.400 29703.0 4
  278.400 1039605.0 145
  279.500 74257.5 10
  296.300 514852.0 72
//