ACCESSION: MSBNK-Keio_Univ-KO002512
RECORD_TITLE: Bumetanide; LC-ESI-QQ; MS2; CE:10 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 365
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0009000000-97827d479a3470c40d42
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  185.100 49505.0 11
  190.200 34653.5 8
  190.900 34653.5 8
  191.300 29703.0 6
  198.100 69307.0 15
  199.000 84158.5 18
  227.000 74257.5 16
  231.000 14851.5 3
  234.100 34653.5 8
  236.400 24752.5 5
  240.200 34653.5 8
  240.500 29703.0 6
  245.500 24752.5 5
  257.200 24752.5 5
  259.400 14851.5 3
  268.900 44554.5 10
  271.500 14851.5 3
  279.100 39604.0 9
  284.000 39604.0 9
  289.000 74257.5 16
  301.400 74257.5 16
  303.600 29703.0 6
  305.500 118812.0 26
  310.800 14851.5 3
  319.500 34653.5 8
  321.000 34653.5 8
  329.100 29703.0 6
  333.500 287129.0 62
  347.300 465347.0 101
  348.400 94059.5 20
  365.300 4608915.5 999
//