ACCESSION: MSBNK-Keio_Univ-KO000380
RECORD_TITLE: Bumetanide; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-001i-9000000000-2d120289f52c86515bea
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  59.300 529703.5 29
  60.800 39604.0 2
  62.200 1584160.0 87
  64.200 321782.5 18
  77.100 19802.0 1
  79.400 168317.0 9
  80.100 18178236.0 999
  89.100 173267.5 10
  89.600 24752.5 1
  91.400 44554.5 2
  92.300 549505.5 30
  93.200 217822.0 12
  94.200 19802.0 1
  95.200 29703.0 2
  97.000 158416.0 9
  98.600 59406.0 3
  105.200 44554.5 2
  105.800 108911.0 6
  107.100 217822.0 12
  108.000 74257.5 4
  111.000 158416.0 9
  114.900 49505.0 3
  117.000 89109.0 5
  118.900 34653.5 2
  120.000 247525.0 14
  121.100 128713.0 7
  121.900 108911.0 6
  134.200 69307.0 4
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  145.900 24752.5 1
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  158.800 89109.0 5
  162.100 44554.5 2
  163.800 118812.0 7
  165.400 54455.5 3
  166.400 24752.5 1
  169.900 74257.5 4
  180.100 123762.5 7
  182.100 19802.0 1
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  262.100 44554.5 2
//