ACCESSION: MSBNK-Univ_Connecticut-CO000090
RECORD_TITLE: Bumetanide; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0ars-0900000000-d22f5ff182cd71ced792
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  57.0701 140.109 14
  78.0376 160.596 16
  80.0502 139.654 14
  91.0549 379.24 38
  96.0455 109.993 11
  103.054 123.492 12
  104.0501 103.358 10
  115.0558 1644.662 164
  116.0562 252.675 25
  117.0625 178.352 18
  124.0408 193.49 19
  127.0552 662.873 66
  128.0631 3512.406 351
  129.0712 2534.714 253
  130.0656 436.945 44
  131.0512 111.2 11
  139.0553 3136.809 313
  140.0538 630.207 63
  141.0707 3007.057 300
  145.0662 1189.392 119
  149.0485 112.952 11
  151.0562 137.491 14
  152.0629 905.418 90
  153.0688 591.282 59
  154.0667 1620.76 162
  155.0581 1385.158 138
  156.0819 10000 999
  157.0675 122.354 12
  164.0381 138.743 14
  165.0703 183.701 18
  166.066 1521.739 152
  167.0727 1559.299 156
  168.06 4921.466 492
  169.0669 1616.208 161
  170.0893 313.226 31
  178.072 149.442 15
  179.0712 138.174 14
  180.0813 346.574 35
  181.0665 529.934 53
  182.0626 1090.712 109
  183.0699 5458.684 545
  184.077 767.812 77
  185.0611 200.888 20
  194.0623 957.318 96
  195.0694 1291.828 129
  196.0773 5715.912 571
  197.0739 160.824 16
  200.0708 140.337 14
  208.0774 585.477 58
  210.0718 199.977 20
  222.0603 142.955 14
  227.0591 134.418 13
  240.0665 1758.479 176
//