ACCESSION: MSBNK-Keio_Univ-KO009095
RECORD_TITLE: Bumetanide; LC-ESI-IT; MS3; m/z: 365/348; [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 B093
COMMENT: [MS2] KO009094

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60/0.80

MS$FOCUSED_ION: PRECURSOR_M/Z 365/348
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0006-0291000000-84c04457e0b4a5ac43df
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  96.0 4.17 7
  108.1 57.80 91
  120.0 7.08 11
  124.2 0.92 1
  152.0 79.31 124
  156.0 3.09 5
  163.1 6.50 10
  164.1 43.04 67
  166.0 8.83 14
  184.1 13.08 20
  187.3 8.75 14
  206.0 0.83 1
  207.1 11.00 17
  208.2 41.58 65
  227.0 0.92 1
  240.2 12.75 20
  248.1 144.13 226
  252.1 2.08 3
  291.4 6.59 10
  292.1 637.51 999
  304.1 26.08 41
  306.0 9.25 14
  348.2 128.72 202
  391.2 11.83 19
  392.3 1.75 3
//