ACCESSION: MSBNK-Keio_Univ-KO009081
RECORD_TITLE: Sulindac; LC-ESI-IT; MS4; m/z: 357/297/280; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID S054
COMMENT: [MS3] KO009079

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: CHEBI 9352
CH$LINK: KEGG C01531
CH$LINK: NIKKAJI J3.501G
CH$LINK: PUBCHEM 4693
CH$LINK: INCHIKEY MLKXDPUZXIRXEP-MFOYZWKCSA-N
CH$LINK: COMPTOX DTXSID4023624

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS4
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 1.05/0.80/0.80

MS$FOCUSED_ION: PRECURSOR_M/Z 357/297/280
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00lr-0090000000-dcab24328f0e0a3c7cf5
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  233.1 269.14 426
  234.1 104.75 166
  247.0 73.27 116
  248.0 3.40 5
  252.9 2.40 4
  265.0 591.22 935
  266.0 11.99 19
  279.1 69.07 109
  280.0 631.88 999
  281.2 4.80 8
  281.8 12.49 20
  390.4 5.80 9
//