ACCESSION: MSBNK-Keio_Univ-KO009080
RECORD_TITLE: Sulindac; LC-ESI-IT; MS3; m/z: 357/248; [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: [MS2] KO009077

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 1.05/0.90

MS$FOCUSED_ION: PRECURSOR_M/Z 357/248
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-001i-0090000000-dde0904828e15216b49a
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  114.9 45.30 1
  169.9 8.00 1
  175.1 6.45 1
  186.1 4.05 1
  187.0 2.55 1
  201.0 4.80 1
  213.0 8.15 1
  219.1 28.00 1
  220.1 190.36 3
  221.1 881.44 15
  226.0 129.16 2
  227.1 703.53 12
  228.1 421.72 7
  229.1 240.06 4
  230.2 21.15 1
  232.3 23.45 1
  233.1 60023.78 999
  234.1 2226.81 37
  242.8 27.05 1
  244.1 33.05 1
  245.1 14.10 1
  246.1 11.95 1
  247.0 166.01 3
  248.1 86.55 1
  252.6 19.35 1
  265.1 14.65 1
  269.9 3.65 1
  287.2 8.15 1
  305.4 3.50 1
  330.1 3.40 1
  345.9 19.50 1
  351.8 5.45 1
  390.8 215.51 4
//