ACCESSION: MSBNK-Keio_Univ-KO009077
RECORD_TITLE: Sulindac; LC-ESI-IT; MS2; m/z: 357; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 1.05

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

PK$SPLASH: splash10-000y-0095000000-0a507959838acf3f73cb
PK$ANNOTATION: m/z struct. num formula mass
  297.1 1 1 C18H14FOS 297.07494
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
  102.0 444.17 1
  107.1 2959.64 2
  109.0 215.45 1
  114.1 235.48 1
  121.0 451.14 1
  122.1 990.88 1
  123.0 1667.56 1
  125.1 895.23 1
  129.1 55.52 1
  131.0 498.53 1
  133.0 1222.81 1
  133.9 666.35 1
  135.0 1057.15 1
  136.1 1271.51 1
  137.1 1460.87 1
  141.0 997.63 1
  142.0 413.71 1
  145.0 632.69 1
  146.0 896.84 1
  147.0 750.31 1
  148.9 1280.69 1
  151.1 1757.86 1
  152.1 1963.08 1
  153.0 6073.98 4
  159.1 2501.96 2
  161.1 4665.30 3
  162.1 1359.58 1
  163.1 3914.61 3
  165.1 945.79 1
  167.0 431.72 1
  168.1 293.08 1
  171.1 360.41 1
  172.0 1093.98 1
  173.1 2746.02 2
  177.0 3678.70 2
  178.0 1862.82 1
  187.1 905.65 1
  189.1 2298.72 2
  191.1 826.26 1
  192.9 552.04 1
  197.1 239.70 1
  199.1 1861.84 1
  201.1 465.71 1
  203.1 459.96 1
  205.1 1522.99 1
  209.3 154.46 1
  211.0 453.81 1
  213.1 901.99 1
  215.1 4554.61 3
  216.0 744.61 1
  217.2 626.81 1
  219.1 122.27 1
  220.0 1485.70 1
  221.1 5238.55 4
  222.0 3930.17 3
  222.9 992.04 1
  224.2 578.93 1
  224.9 231.44 1
  227.0 539.07 1
  228.0 533.98 1
  229.1 962.63 1
  230.1 1191.73 1
  231.1 325.31 1
  232.1 255.46 1
  233.1 712056.68 478
  234.1 232988.02 156
  235.1 102441.62 69
  236.1 4781.16 3
  237.1 3543.14 2
  238.2 2892.95 2
  239.2 233.85 1
  243.0 158.96 1
  244.1 1048.32 1
  245.1 2118.03 1
  246.1 4356.93 3
  247.1 156690.54 105
  248.1 1251992.32 840
  249.1 64073.38 43
  250.1 66136.37 44
  251.1 5202.95 3
  253.2 961.32 1
  254.2 679.59 1
  254.8 270.24 1
  258.0 1262.96 1
  259.0 1872.71 1
  260.2 946.37 1
  261.1 2245.71 2
  262.2 2629.02 2
  263.1 23558.28 16
  264.1 36969.47 25
  265.1 29073.26 20
  266.2 6061.43 4
  267.3 2662.00 2
  269.3 3854.30 3
  271.2 401.55 1
  273.0 1147.15 1
  274.2 1299.52 1
  275.1 3203.77 2
  276.1 24439.81 16
  277.0 5807.27 4
  278.0 5960.87 4
  279.1 24915.89 17
  280.1 236776.08 159
  281.1 27178.77 18
  282.0 51148.59 34
  283.1 7047.81 5
  291.1 5189.82 3
  292.1 7689.40 5
  293.1 17135.00 12
  294.1 263145.51 177
  295.1 118559.20 80
  296.1 182100.56 122
  297.1 525501.78 353
  298.1 35741.38 24
  299.4 340.33 1
  300.0 1263.34 1
  302.7 351.06 1
  304.1 123.61 1
  305.1 609.72 1
  306.1 2129.53 1
  307.0 1909.67 1
  307.9 292.49 1
  309.1 8579.94 6
  310.2 3566.83 2
  311.1 180270.45 121
  312.0 1257.75 1
  313.1 196844.97 132
  314.1 872.42 1
  315.1 718.18 1
  316.2 140.39 1
  320.1 1625.36 1
  321.3 2296.55 2
  322.1 35639.24 24
  323.1 64.03 1
  324.1 59467.63 40
  325.1 965.29 1
  326.4 111.09 1
  327.2 138.71 1
  337.1 355.05 1
  338.0 790.85 1
  339.1 132105.90 89
  340.1 1488225.80 999
  341.1 2579.86 2
  342.1 247865.37 166
  343.4 1038.84 1
  348.4 119.76 1
  356.0 120.96 1
  357.1 16790.03 11
  383.7 93.80 1
  387.3 676.85 1
  390.1 4665.26 3
  391.0 58155.45 39
  392.1 10684.81 7
  393.3 2260.22 2
  401.9 91.14 1
  409.9 236.47 1
//