ACCESSION: MSBNK-Waters-WA001774
RECORD_TITLE: Bumetanide; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-053u-0951100000-9a835015a46c37be8c7f
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  108 200 200
  122 196 196
  125 12 12
  129 78 78
  134 8 8
  139 8 8
  141 71 71
  152 94 94
  153 35 35
  154 8 8
  156 744 744
  157 63 63
  158 8 8
  164 8 8
  166 74 74
  167 20 20
  168 27 27
  169 102 102
  170 59 59
  171 16 16
  180 12 12
  181 35 35
  182 35 35
  183 208 208
  184 999 999
  185 137 137
  193 43 43
  194 16 16
  195 27 27
  196 329 329
  197 74 74
  198 82 82
  200 12 12
  207 31 31
  208 16 16
  209 8 8
  210 67 67
  211 8 8
  212 227 227
  213 39 39
  214 8 8
  216 8 8
  223 8 8
  224 20 20
  225 74 74
  226 8 8
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  229 47 47
  237 8 8
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  239 24 24
  240 979 979
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  248 24 24
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  267 16 16
  279 24 24
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  283 35 35
  284 309 309
  285 47 47
  292 43 43
  319 8 8
  333 16 16
  348 16 16
  365 243 243
  366 35 35
  367 12 12
  387 141 141
  388 16 16
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  486 20 20
//