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MassBank Record: KO004049

Sulindac; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

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

ACCESSION: KO004049
RECORD_TITLE: Sulindac; 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 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 30 V

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

PK$SPLASH: splash10-001l-0095000000-1aef30e1f36f3fcc9ea2
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  62.800 34653.5 71
  125.200 9901.0 20
  160.800 14851.5 31
  164.700 19802.0 41
  192.400 14851.5 31
  201.300 44554.5 92
  210.100 168317.0 347
  233.500 485149.0 999
  233.900 64356.5 133
  235.900 24752.5 51
  247.300 59406.0 122
  248.600 74257.5 153
  275.300 9901.0 20
  280.600 89109.0 183
  293.900 19802.0 41
  295.400 123762.5 255
  297.100 79208.0 163
  298.300 19802.0 41
  313.400 24752.5 51
  340.300 386139.0 795
  342.300 128713.0 265
  357.700 247525.0 510
//

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