ACCESSION: MSBNK-Univ_Connecticut-CO000088
RECORD_TITLE: Bumetanide; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-053r-0930000000-cc33040126bfe7cb08fa
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  57.0696 334.712 33
  108.0448 595.296 59
  128.0622 143.958 14
  129.0703 600.892 60
  139.0538 105.515 11
  141.0698 1009.732 101
  152.035 675.345 67
  153.07 512.976 51
  155.072 122.79 12
  156.0811 7480.13 747
  157.0668 124.412 12
  166.0651 811.841 81
  167.0741 228.305 23
  168.0656 468.37 47
  169.0656 1296.026 129
  170.0962 913.22 91
  171.0802 344.444 34
  180.0824 226.196 23
  181.0652 490.673 49
  182.0605 600.649 60
  183.068 4256.285 425
  184.0755 10000 999
  185.0754 254.501 25
  195.0683 965.126 96
  196.0758 5814.274 581
  197.0788 446.878 45
  198.0917 905.921 91
  200.0718 145.661 15
  208.0805 125.466 13
  209.0835 298.378 30
  210.0543 464.152 46
  210.0914 214.599 21
  212.1438 2634.225 263
  224.0698 165.126 16
  224.1064 101.622 10
  225.0548 376.561 38
  227.0572 275.345 28
  229.0262 117.68 12
  229.0719 260.503 26
  238.1225 1403.893 140
  239.1289 181.914 18
  240.0651 2606.65 260
  240.1382 1845.093 184
  242.0807 1904.298 190
  248.1063 108.759 11
  256.1315 525.304 52
  266.1169 868.613 87
  283.1187 137.226 14
  284.1277 207.299 21
//