ACCESSION: MSBNK-Keio_Univ-KO002513
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

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

PK$SPLASH: splash10-015c-0396000000-5edaaa0fcc7cd3681c24
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  96.800 14851.5 22
  105.200 99010.0 146
  111.100 9901.0 15
  156.500 19802.0 29
  167.000 29703.0 44
  181.000 19802.0 29
  183.300 19802.0 29
  184.000 69307.0 102
  186.900 54455.5 80
  189.300 24752.5 36
  191.000 34653.5 51
  192.800 39604.0 58
  197.000 49505.0 73
  199.100 59406.0 88
  206.200 14851.5 22
  212.000 34653.5 51
  213.500 24752.5 36
  217.800 19802.0 29
  219.100 29703.0 44
  232.800 19802.0 29
  236.900 19802.0 29
  240.400 534654.0 788
  245.600 34653.5 51
  262.400 14851.5 22
  266.000 39604.0 58
  273.200 34653.5 51
  283.000 69307.0 102
  284.500 351485.5 518
  292.500 69307.0 102
  305.100 19802.0 29
  333.300 59406.0 88
  347.500 153465.5 226
  348.500 74257.5 109
  365.400 678218.5 999
//