ACCESSION: MSBNK-Keio_Univ-KO009099
RECORD_TITLE: Bumetanide; LC-ESI-IT; MS4; m/z: 365/348/292; [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: [MS3] KO009095

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$MASS_SPECTROMETRY: MS_TYPE MS4
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60/0.80/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 365/348/292
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0k92-0980000000-d4f8616f84060bf83ba0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  108.1 83.02 530
  108.9 2.30 15
  124.1 10.83 69
  152.0 120.77 772
  156.1 3.10 20
  210.1 1.20 8
  211.0 6.68 43
  248.1 156.35 999
  292.1 49.55 317
  337.9 0.91 6
  391.2 1.10 7
//