ACCESSION: MSBNK-Keio_Univ-KO002783
RECORD_TITLE: Diclofenac; 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 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 30 V

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

PK$SPLASH: splash10-014j-0690000000-4183a2580dc0b109b758
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  57.200 425743.0 54
  68.800 84158.5 11
  73.800 64356.5 8
  84.800 9901.0 1
  86.500 39604.0 5
  88.900 29703.0 4
  89.400 19802.0 3
  95.900 123762.5 16
  97.800 19802.0 3
  102.800 29703.0 4
  109.200 118812.0 15
  117.400 34653.5 4
  121.000 19802.0 3
  125.900 29703.0 4
  126.400 49505.0 6
  131.200 94059.5 12
  133.900 39604.0 5
  135.200 44554.5 6
  145.900 19802.0 3
  147.500 39604.0 5
  148.900 6257432.0 796
  162.000 24752.5 3
  163.300 49505.0 6
  164.000 128713.0 16
  170.300 415842.0 53
  179.900 79208.0 10
  181.000 99010.0 13
  192.000 103960.5 13
  199.300 34653.5 4
  201.900 9901.0 1
  214.100 2990102.0 380
  215.200 7851493.0 999
  233.400 14851.5 2
  247.500 24752.5 3
  250.200 292079.5 37
//