ACCESSION: MSBNK-Univ_Connecticut-CO000087
RECORD_TITLE: Bumetanide; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Bumetanide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₀N₂O₅S
CH$EXACT_MASS: 364.10929
CH$SMILES: [H]OC(=O)c(c([H])1)c([H])c(S(=O)(=O)N([H])[H])c(Oc(c([H])2)c([H])c([H])c([H])c([H])2)c(N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])1
CH$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$LINK: PUBCHEM CID:2471
CH$LINK: INCHIKEY MAEIEVLCKWDQJH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5022699

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 365.11723
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000x-0390000000-abfea32acc207ff88b1f
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  108.0457 158.809 16
  152.035 216.681 22
  156.0822 400.34 40
  169.0665 213.787 21
  181.0663 114.851 11
  183.0693 587.234 59
  184.077 4655.319 465
  196.0772 448.085 45
  198.0927 337.957 34
  212.1451 1122.553 112
  238.1234 474.043 47
  239.1308 419.021 42
  240.139 10000 999
  242.0821 718.723 72
  248.0389 223.234 22
  256.1321 115.106 11
  266.1181 1081.702 108
  283.121 655.319 65
  284.1287 2968.511 297
  292.0277 1033.617 103
  348.0927 348.894 35
  365.1193 658.723 66
//