ACCESSION: MSBNK-Keio_Univ-KO009079
RECORD_TITLE: Sulindac; LC-ESI-IT; MS3; m/z: 357/297; [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$FOCUSED_ION: PRECURSOR_M/Z 357/297
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-001i-0090000000-dd57b77e6473286ace61
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  109.1 6.18 1
  125.0 3.23 1
  137.1 55.59 1
  138.0 21.36 1
  147.1 5.73 1
  154.2 6.91 1
  160.0 38.59 1
  161.0 8.18 1
  162.1 15.68 1
  171.2 29.28 1
  172.0 47.32 1
  173.1 59.14 1
  187.1 9.96 1
  188.8 30.41 1
  197.1 22.23 1
  201.1 19.27 1
  215.1 87.60 2
  220.1 5.82 1
  221.1 499.07 9
  222.1 599.94 11
  222.9 5.09 1
  228.1 26.64 1
  229.1 45.23 1
  230.1 27.68 1
  232.1 4.45 1
  233.1 416.29 7
  234.1 46416.19 822
  235.1 641.39 11
  236.1 70.23 1
  237.5 30.00 1
  239.1 9.23 1
  239.9 9.91 1
  242.9 18.27 1
  246.1 43.96 1
  247.1 123.01 2
  248.1 2214.93 39
  249.1 6866.10 122
  250.1 10530.88 187
  251.0 119.33 2
  252.1 51.59 1
  253.9 94.55 2
  254.8 16.55 1
  255.6 4.00 1
  259.0 24.64 1
  263.2 6.23 1
  264.1 41.59 1
  266.1 52.32 1
  269.1 596.12 11
  270.3 46.09 1
  277.1 182.55 3
  279.1 451.21 8
  280.1 56400.69 999
  281.1 1263.47 22
  282.0 12355.66 219
  283.0 477.53 8
  283.9 38.18 1
  284.6 11.41 1
  296.1 2408.16 43
  297.1 534.03 9
  298.8 19.68 1
  299.9 17.18 1
  366.0 8.36 1
  384.0 7.46 1
  390.1 85.60 2
  391.1 440.30 8
  392.1 154.51 3
  393.1 8.73 1
  408.8 16.91 1
//