ACCESSION: MSBNK-Keio_Univ-KO009078
RECORD_TITLE: Sulindac; LC-ESI-IT; MS3; m/z: 357/340; [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 1.05/1.00

MS$FOCUSED_ION: PRECURSOR_M/Z 357/340
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-001i-0090000000-62d28a75ad39324bcb9d
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  121.0 253.81 1
  135.0 924.56 2
  141.1 155.31 1
  145.1 161.10 1
  146.1 661.61 1
  147.1 920.99 2
  150.9 31.55 1
  153.1 167.92 1
  159.1 27.38 1
  161.1 3384.23 7
  168.0 54.67 1
  173.1 1672.83 4
  178.0 44.38 1
  185.2 310.79 1
  217.0 662.94 1
  221.1 53.92 1
  226.0 305.49 1
  227.1 635.89 1
  229.1 130.30 1
  233.1 477200.33 999
  234.1 8020.88 17
  245.0 247.86 1
  246.0 3684.81 8
  247.1 156730.09 328
  248.1 7341.57 15
  249.1 688.84 1
  250.0 311.45 1
  251.1 911.72 2
  253.0 1105.84 2
  257.0 469.51 1
  259.1 88.22 1
  261.0 1695.58 4
  262.0 1705.53 4
  264.2 310.86 1
  265.1 8555.99 18
  266.0 681.38 1
  267.1 686.17 1
  268.9 55.04 1
  272.9 657.50 1
  273.9 343.46 1
  275.0 735.25 2
  276.1 3555.74 7
  277.1 312.53 1
  278.0 150.18 1
  279.0 3420.06 7
  280.1 223317.01 468
  281.1 13215.48 28
  281.9 117.10 1
  289.1 166.99 1
  290.1 81.09 1
  291.0 179.65 1
  292.1 6452.84 14
  293.1 14678.15 31
  294.1 5488.47 11
  295.1 34352.25 72
  296.1 1074.09 2
  297.1 57.67 1
  300.4 315.52 1
  305.2 102.00 1
  307.0 1035.22 2
  308.9 81.09 1
  311.0 119.84 1
  312.2 27.38 1
  320.0 270.69 1
  321.0 207.44 1
  322.1 4978.91 10
  324.0 3709.94 8
  325.1 3364.12 7
  331.2 115.39 1
  334.1 100.72 1
  339.1 2020.04 4
  340.1 1053.17 2
  391.4 404.24 1
  392.1 170.63 1
  406.9 103.30 1
//