ACCESSION: MSBNK-Keio_Univ-KO004047
RECORD_TITLE: Sulindac; 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 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 10 V

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

PK$SPLASH: splash10-0a4i-0019000000-fec3a7dbf1ba6b64f03e
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  141.000 74257.5 17
  143.200 29703.0 7
  165.400 29703.0 7
  182.500 54455.5 13
  201.100 188119.0 44
  210.100 534654.0 125
  237.300 14851.5 3
  241.900 29703.0 7
  249.400 9901.0 2
  259.500 19802.0 5
  297.200 49505.0 12
  311.300 79208.0 18
  313.800 24752.5 6
  340.300 54455.5 13
  357.600 4287133.0 999
//