ACCESSION: MSBNK-Waters-WA001775
RECORD_TITLE: Bumetanide; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Bumetanide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₀N₂O₅S
CH$EXACT_MASS: 364.10929
CH$SMILES: CCCCNc(c1)c(Oc(c2)cccc2)c(cc(C(O)=O)1)S(N)(=O)=O
CH$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$LINK: CAS 28395-03-1
CH$LINK: INCHIKEY MAEIEVLCKWDQJH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5022699

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 16.710 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 45 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0006-0193000000-e7f1c88aa436a2817859
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  108 35 35
  122 82 82
  141 16 16
  152 35 35
  156 47 47
  169 16 16
  170 8 8
  183 24 24
  184 27 27
  185 16 16
  193 20 20
  196 35 35
  198 31 31
  209 8 8
  210 8 8
  212 74 74
  213 12 12
  225 31 31
  227 8 8
  238 27 27
  239 16 16
  240 999 999
  241 153 153
  248 20 20
  266 71 71
  267 12 12
  283 35 35
  284 404 404
  285 63 63
  292 55 55
  333 24 24
  348 31 31
  365 470 470
  366 90 90
  367 24 24
  387 63 63
  403 71 71
  404 8 8
  405 8 8
  406 12 12
  428 39 39
  486 12 12
//