ACCESSION: MSBNK-Waters-WA001773
RECORD_TITLE: Bumetanide; LC-ESI-Q; MS; POS; 75 V, 90 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 75 V, 90 V

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

PK$SPLASH: splash10-0a59-0910100000-91ccff5b538b6f39f340
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  108 78 78
  115 24 24
  122 114 114
  124 8 8
  129 200 200
  133 8 8
  139 67 67
  140 12 12
  141 90 90
  145 8 8
  149 8 8
  152 43 43
  153 47 47
  154 31 31
  155 31 31
  156 999 999
  157 82 82
  158 8 8
  164 8 8
  166 94 94
  167 47 47
  168 90 90
  169 90 90
  170 47 47
  171 16 16
  180 12 12
  181 20 20
  182 67 67
  183 278 278
  184 384 384
  185 59 59
  193 47 47
  194 12 12
  195 47 47
  196 380 380
  197 63 63
  198 31 31
  200 8 8
  207 27 27
  208 8 8
  209 12 12
  210 51 51
  212 63 63
  213 8 8
  214 8 8
  223 12 12
  225 27 27
  227 16 16
  228 8 8
  229 31 31
  238 27 27
  240 235 235
  241 27 27
  242 51 51
  256 8 8
  266 20 20
  284 35 35
  292 8 8
  319 8 8
  365 43 43
  387 94 94
  388 16 16
  389 8 8
  403 282 282
  404 35 35
  405 39 39
  406 8 8
  409 8 8
  424 8 8
  428 63 63
  429 8 8
  486 8 8
//