ACCESSION: MSBNK-Keio_Univ-KO009097
RECORD_TITLE: Bumetanide; LC-ESI-IT; MS3; m/z: 365/240; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID B093
COMMENT: [MS2] KO009094

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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60/0.75

MS$FOCUSED_ION: PRECURSOR_M/Z 365/240
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-001i-0920000000-2b2887d0e4aaddc6e896
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  93.0 1.42 1
  129.1 4.58 2
  141.1 40.75 15
  147.2 17.34 7
  153.0 16.00 6
  156.1 87.40 33
  158.1 3.00 1
  166.1 24.66 9
  167.2 19.33 7
  169.0 37.65 14
  170.1 58.33 22
  171.1 14.08 5
  172.0 1.17 1
  177.1 2.33 1
  180.1 2.33 1
  181.0 78.32 29
  181.9 2.08 1
  183.0 193.39 73
  184.1 2653.55 999
  185.0 24.00 9
  186.1 31.91 12
  194.1 8.91 3
  195.1 9.75 4
  196.1 37.24 14
  197.0 40.25 15
  198.1 196.97 74
  210.0 4.66 2
  211.2 1.92 1
  212.2 593.40 223
  212.9 10.25 4
  222.2 7.17 3
  223.2 16.16 6
  225.0 14.66 6
  238.1 40.34 15
  240.2 255.54 96
  352.2 12.08 5
  391.4 2.08 1
//