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MassBank Record: KO004048

Sulindac; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO004048
RECORD_TITLE: Sulindac; 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 S054

CH$NAME: Sulindac
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H17FO3S
CH$EXACT_MASS: 356.08824
CH$SMILES: OC(=O)CC(=C(C)1)c(c3)c(ccc(F)3)C(=Cc(c2)ccc(S(C)=O)c2)1
CH$IUPAC: InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
CH$LINK: CAS 38194-50-2
CH$LINK: KEGG C01531
CH$LINK: NIKKAJI J3.501G
CH$LINK: PUBCHEM SID:4693
CH$LINK: INCHIKEY MLKXDPUZXIRXEP-MFOYZWKCSA-N
CH$LINK: COMPTOX DTXSID4023624

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$FOCUSED_ION: PRECURSOR_M/Z 357
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0019000000-6a9b19701aa1af58166d
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  69.100 59406.0 26
  141.100 69307.0 30
  143.200 34653.5 15
  161.800 24752.5 11
  165.000 69307.0 30
  187.900 14851.5 6
  201.200 128713.0 56
  210.200 301980.5 130
  212.800 14851.5 6
  233.400 54455.5 23
  266.900 19802.0 9
  297.200 54455.5 23
  340.100 232673.5 100
  342.100 59406.0 26
  357.600 2316834.0 999
//

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