MassBank Record: KO009096

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Bumetanide; LC-ESI-IT; MS3; m/z: 365/284; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO009096
RECORD_TITLE: Bumetanide; LC-ESI-IT; MS3; m/z: 365/284; [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: 364.1092899999999872306943871080875396728515625
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$LINK: COMPTOX DTXSID5022699
CH$LINK: INCHIKEY MAEIEVLCKWDQJH-UHFFFAOYSA-N
CH$LINK: KEGG C06859
CH$LINK: PUBCHEM SID:9077

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$FOCUSED_ION: PRECURSOR_M/Z 365/284
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0006-0290000000-fb618675460e49256516
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  116.9 1.33 1
  141.1 10.91 3
  156.1 38.67 12
  166.0 12.66 4
  167.0 5.42 2
  169.0 28.08 9
  169.9 2.17 1
  171.0 6.33 2
  179.9 7.08 2
  181.1 39.75 13
  183.1 45.92 15
  184.1 554.23 177
  185.1 20.58 7
  186.2 18.25 6
  191.9 5.42 2
  194.1 1.83 1
  195.1 24.84 8
  196.1 3.67 1
  197.1 6.92 2
  198.1 75.41 24
  209.1 1.83 1
  210.2 3.00 1
  211.2 1.58 1
  212.2 94.50 30
  221.9 2.75 1
  224.9 4.25 1
  228.1 1.50 1
  230.1 7.33 2
  238.2 67.33 21
  239.3 9.33 3
  240.2 3129.80 999
  242.1 126.42 40
  248.1 11.50 4
  266.2 174.59 56
  284.2 60.58 19
  390.2 13.58 4
  391.2 36.49 12
  392.6 11.75 4
  396.7 6.00 2
//