ACCESSION: MSBNK-Univ_Connecticut-CO000089
RECORD_TITLE: Bumetanide; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a5a-0910000000-42b9627a1135073b6ce1
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  57.0695 225.254 23
  91.0551 124.673 12
  108.0452 194.049 19
  115.0548 309.652 31
  124.0404 172.714 17
  128.0623 753.991 75
  129.0706 1389.695 139
  139.0545 758.345 76
  140.0523 108.2 11
  141.0702 1548.621 155
  145.0656 212.917 21
  152.0562 419.811 42
  153.0699 660.232 66
  154.066 413.643 41
  155.059 542.38 54
  156.0812 10000 999
  157.0675 132.293 13
  164.0345 146.226 15
  166.0656 1264.151 126
  167.0719 577.794 58
  168.061 1355.588 135
  169.0668 962.99 96
  170.0952 496.372 50
  171.0804 130.479 13
  180.0815 197.097 20
  181.0654 338.026 34
  182.0614 800.435 80
  183.0682 4486.212 448
  184.0762 2481.858 248
  185.0649 198.549 20
  194.0639 170.972 17
  195.0684 1521.045 152
  196.0761 6360.668 635
  197.079 297.388 30
  198.0905 153.338 15
  200.0712 182.583 18
  208.075 317.779 32
  209.0844 292.961 29
  210.0698 383.962 38
  212.1431 230.697 23
  224.0818 110.015 11
  225.0547 242.453 24
  227.0582 192.671 19
  229.0293 162.627 16
  238.1207 137.518 14
  240.0652 2589.985 259
  242.0793 213.135 21
//