ACCESSION: MSBNK-Keio_Univ-KO002515
RECORD_TITLE: Bumetanide; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-053s-0910000000-c5fc710abfdf5947bc62
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  68.600 19802.0 73
  72.800 29703.0 109
  97.300 34653.5 127
  104.700 54455.5 200
  128.900 34653.5 127
  140.800 29703.0 109
  156.300 202970.5 745
  160.700 14851.5 54
  165.000 29703.0 109
  168.900 79208.0 291
  169.500 14851.5 54
  182.800 69307.0 254
  184.300 272277.5 999
  196.100 108911.0 400
  198.100 44554.5 163
  212.200 44554.5 163
  238.100 19802.0 73
  240.500 54455.5 200
//