ACCESSION: MSBNK-Keio_Univ-KO002514
RECORD_TITLE: Bumetanide; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-000x-0980000000-0b360ca9bf4e58649db7
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  80.700 19802.0 37
  83.300 19802.0 37
  97.100 44554.5 82
  104.700 113861.5 211
  105.400 19802.0 37
  108.200 39604.0 73
  129.200 39604.0 73
  134.800 19802.0 37
  151.800 54455.5 101
  156.500 29703.0 55
  169.000 39604.0 73
  180.800 34653.5 64
  182.400 39604.0 73
  184.300 376238.0 697
  187.100 44554.5 82
  193.500 29703.0 55
  196.100 84158.5 156
  197.200 59406.0 110
  207.600 19802.0 37
  212.100 207921.0 385
  223.400 34653.5 64
  240.400 539604.5 999
  248.400 29703.0 55
  253.500 14851.5 27
  266.300 59406.0 110
  283.300 19802.0 37
  297.500 19802.0 37
//