ACCESSION: MSBNK-Keio_Univ-KO000376
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

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

PK$SPLASH: splash10-03di-0009000000-2a72173931dce5701622
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  58.900 143564.5 3
  110.800 54455.5 1
  112.900 34653.5 1
  114.600 14851.5 1
  117.100 118812.0 2
  119.300 267327.0 5
  127.100 24752.5 1
  129.200 29703.0 1
  137.300 430693.5 8
  143.200 34653.5 1
  147.300 54455.5 1
  151.400 99010.0 2
  156.800 89109.0 2
  157.400 89109.0 2
  165.100 143564.5 3
  166.100 74257.5 1
  169.100 69307.0 1
  183.100 49505.0 1
  187.100 19802.0 1
  188.500 24752.5 1
  197.100 59406.0 1
  198.800 252475.5 5
  201.400 44554.5 1
  205.300 49505.0 1
  212.900 14851.5 1
  223.300 173267.5 3
  225.100 74257.5 1
  228.800 59406.0 1
  241.500 108911.0 2
  244.800 29703.0 1
  250.900 39604.0 1
  255.000 69307.0 1
  258.900 94059.5 2
  269.100 64356.5 1
  281.000 559406.5 11
  285.000 19802.0 1
  287.000 54455.5 1
  295.400 39604.0 1
  300.900 69307.0 1
  303.300 415842.0 8
  313.200 74257.5 1
  317.500 64356.5 1
  319.400 415842.0 8
  325.100 534654.0 10
  327.200 54455.5 1
  345.300 74257.5 1
  363.500 52802033.0 999
  381.700 49505.0 1
//