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MassBank Record: KO004050

Sulindac; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO004050
RECORD_TITLE: Sulindac; 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 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 40 V

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

PK$SPLASH: splash10-001j-0090000000-4f30705a14fab7bb25e0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  63.000 29703.0 43
  68.900 44554.5 65
  81.300 19802.0 29
  136.300 9901.0 14
  161.200 49505.0 72
  162.100 19802.0 29
  233.400 688119.5 999
  234.300 79208.0 115
  247.300 168317.0 244
  248.200 292079.5 424
  280.300 118812.0 172
  295.300 89109.0 129
  297.600 29703.0 43
  340.200 24752.5 36
  342.700 19802.0 29
//

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