ACCESSION: MSBNK-Keio_Univ-KO002781
RECORD_TITLE: Diclofenac; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-002b-0190000000-5072b5cbb937155d3784
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  74.000 64356.5 5
  80.200 24752.5 2
  130.600 19802.0 2
  133.600 49505.0 4
  141.000 24752.5 2
  143.200 29703.0 2
  145.300 19802.0 2
  149.300 381188.5 30
  162.200 59406.0 5
  163.900 29703.0 2
  165.800 19802.0 2
  170.100 1628714.5 127
  180.400 232673.5 18
  180.900 440594.5 34
  187.200 39604.0 3
  192.500 574258.0 45
  197.900 108911.0 8
  198.500 29703.0 2
  205.100 3079211.0 240
  214.200 69307.0 5
  215.300 79208.0 6
  219.800 24752.5 2
  223.500 54455.5 4
  233.500 128713.0 10
  236.000 113861.5 9
  241.500 19802.0 2
  245.900 14851.5 1
  247.700 29703.0 2
  250.300 896040.5 70
  258.000 24752.5 2
  261.400 24752.5 2
  264.300 94059.5 7
  270.900 44554.5 3
  278.300 2064358.5 161
  279.400 6920799.0 540
  296.300 12806943.5 999
//