ACCESSION: MSBNK-Univ_Connecticut-CO000086
RECORD_TITLE: Bumetanide; LC-ESI-QTOF; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-014i-0009000000-e4d18d4c63310d0528db
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  240.1376 446.612 45
  284.1273 622.202 62
  348.0895 218.845 22
  365.1155 10000 999
//