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: 364.10929
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$LINK: COMPTOX DTXSID5022699
CH$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 1.3300000429153442 1.0
  141.1 10.90999984741211 3.0
  156.1 38.66999816894531 12.0
  166.0 12.65999984741211 4.0
  167.0 5.420000076293945 2.0
  169.0 28.079999923706055 9.0
  169.9 2.1700000762939453 1.0
  171.0 6.329999923706055 2.0
  179.9 7.079999923706055 2.0
  181.1 39.75 13.0
  183.1 45.91999816894531 15.0
  184.1 554.22998046875 177.0
  185.1 20.579999923706055 7.0
  186.2 18.25 6.0
  191.9 5.420000076293945 2.0
  194.1 1.8300000429153442 1.0
  195.1 24.84000015258789 8.0
  196.1 3.6700000762939453 1.0
  197.1 6.920000076293945 2.0
  198.1 75.41000366210938 24.0
  209.1 1.8300000429153442 1.0
  210.2 3.0 1.0
  211.2 1.5800000429153442 1.0
  212.2 94.5 30.0
  221.9 2.75 1.0
  224.9 4.25 1.0
  228.1 1.5 1.0
  230.1 7.329999923706055 2.0
  238.2 67.33000183105469 21.0
  239.3 9.329999923706055 3.0
  240.2 3129.800048828125 999.0
  242.1 126.41999816894531 40.0
  248.1 11.5 4.0
  266.2 174.58999633789062 56.0
  284.2 60.58000183105469 19.0
  390.2 13.579999923706055 4.0
  391.2 36.4900016784668 12.0
  392.6 11.75 4.0
  396.7 6.0 2.0
//