ACCESSION: MSBNK-Keio_Univ-KO009094
RECORD_TITLE: Bumetanide; LC-ESI-IT; MS2; m/z: 365; [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 B093

CH$NAME: Bumetanide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₀N₂O₅S
CH$EXACT_MASS: 364.10929
CH$SMILES: CCCCNc(c1)c(Oc(c2)cccc2)c(cc(C(O)=O)1)S(N)(=O)=O
CH$IUPAC: InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
CH$LINK: KEGG C06859
CH$LINK: PUBCHEM SID:9077
CH$LINK: INCHIKEY MAEIEVLCKWDQJH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5022699

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 0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 365
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-000x-0291000000-134f42a8645c2f1b9bc5
PK$ANNOTATION: m/z struct. num formula mass
  284.2 1 1 C17H18NO3 284.12867
  292.1 1 1 C13H10NO5S 292.02797
  348.1 1 1 C17H18NO5S 348.09057
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  108.0 2001.26 3
  112.9 126.79 1
  114.1 227.46 1
  115.0 114.67 1
  116.1 73.29 1
  122.1 555.35 1
  124.0 46.52 1
  128.0 1151.73 2
  129.1 1794.73 3
  132.0 91.16 1
  139.1 115.58 1
  139.9 63.70 1
  141.1 2647.79 4
  142.9 168.27 1
  145.0 362.89 1
  152.0 5103.29 8
  153.1 316.39 1
  154.0 101.14 1
  155.1 135.79 1
  156.1 14891.41 23
  158.1 104.22 1
  160.1 435.76 1
  162.1 110.16 1
  164.1 2842.96 4
  166.1 896.53 1
  167.1 315.70 1
  168.0 495.15 1
  169.0 2712.45 4
  170.1 4591.95 7
  171.2 195.22 1
  172.1 336.05 1
  177.1 45.82 1
  177.9 136.29 1
  179.1 199.58 1
  180.1 527.17 1
  181.1 6087.82 9
  182.3 444.74 1
  183.1 10484.67 16
  184.1 156744.93 244
  185.0 677.83 1
  186.1 1887.00 3
  187.1 160.07 1
  188.1 32.28 1
  192.1 244.04 1
  193.0 35.93 1
  194.1 774.29 1
  195.1 612.34 1
  196.1 4420.33 7
  197.0 2249.13 4
  198.1 9903.27 15
  199.1 153.84 1
  206.0 151.01 1
  207.1 394.29 1
  208.1 2801.29 4
  209.0 237.61 1
  210.0 386.60 1
  211.3 140.11 1
  212.2 24620.57 38
  214.0 201.89 1
  215.9 92.49 1
  222.3 265.71 1
  223.1 912.83 1
  224.0 44.72 1
  225.2 71.44 1
  226.1 178.15 1
  227.0 1433.35 2
  228.1 1302.61 2
  229.2 232.27 1
  230.2 288.13 1
  232.0 94.16 1
  238.2 13301.93 21
  239.2 2496.19 4
  240.2 640525.38 999
  241.1 368.20 1
  242.1 6070.04 9
  242.9 311.99 1
  248.0 5525.45 9
  255.0 19.13 1
  256.2 930.47 1
  266.2 27204.20 42
  272.1 301.64 1
  274.0 74.31 1
  282.4 128.22 1
  283.2 1547.22 2
  284.2 175018.59 273
  285.2 2426.72 4
  292.1 43126.79 67
  292.7 29.46 1
  300.1 99.32 1
  302.4 348.49 1
  304.1 1391.69 2
  306.1 1103.42 2
  309.1 815.12 1
  309.9 65.52 1
  312.0 77.08 1
  315.1 40.16 1
  330.2 381.35 1
  346.0 285.70 1
  347.3 1007.90 2
  348.1 131610.23 205
  349.0 186.76 1
  365.1 4318.90 7
  389.5 199.21 1
  390.4 4884.17 8
  391.3 5617.44 9
  392.2 2277.61 4
  393.2 255.95 1
  394.2 228.19 1
//