ACCESSION: MSBNK-Keio_Univ-KO000377
RECORD_TITLE: Bumetanide; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 363
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0119000000-4abf1963718d72f73f59
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
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  77.200 14851.5 1
  80.100 1034654.5 45
  93.200 94059.5 4
  95.100 59406.0 3
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  113.100 84158.5 4
  117.000 1440595.5 63
  118.900 480198.5 21
  136.900 123762.5 5
  141.000 262376.5 11
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  151.000 69307.0 3
  153.400 9901.0 1
  155.800 123762.5 5
  156.800 74257.5 3
  165.400 282178.5 12
  165.900 49505.0 2
  166.600 34653.5 2
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  207.100 1326734.0 58
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  363.500 22910914.0 999
//