ACCESSION: MSBNK-Waters-WA001811
RECORD_TITLE: Bemetizide; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.05.21)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Bemetizide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₆ClN₃O₄S₂
CH$EXACT_MASS: 401.02708
CH$SMILES: c(c3)ccc(c3)C(C)C(N1)NS(=O)(=O)c(c2)c(cc(Cl)c2S(N)(=O)=O)1
CH$IUPAC: InChI=1S/C15H16ClN3O4S2/c1-9(10-5-3-2-4-6-10)15-18-12-7-11(16)13(24(17,20)21)8-14(12)25(22,23)19-15/h2-9,15,18-19H,1H3,(H2,17,20,21)
CH$LINK: CAS 1824-52-8
CH$LINK: INCHIKEY PYVUMAGVCSQCBD-UHFFFAOYSA-N

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 16.050 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$SPLASH: splash10-053r-0932400000-4ab84a5830ce4ac48d12
PK$ANNOTATION: m/z type
  419 [M+NH4]+
  424 [M+Na]+
  440 [M+K]+
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  103 31 31
  104 12 12
  105 889 889
  106 55 55
  109 8 8
  114 12 12
  115 16 16
  116 8 8
  117 90 90
  118 12 12
  119 8 8
  122 129 129
  124 8 8
  132 118 118
  133 999 999
  134 313 313
  142 20 20
  143 8 8
  144 20 20
  146 8 8
  150 12 12
  157 8 8
  158 12 12
  159 8 8
  165 8 8
  166 8 8
  180 8 8
  183 8 8
  185 12 12
  186 12 12
  190 8 8
  193 24 24
  194 20 20
  195 8 8
  197 8 8
  202 8 8
  205 55 55
  206 27 27
  207 8 8
  209 16 16
  211 8 8
  216 153 153
  217 16 16
  218 31 31
  221 39 39
  222 24 24
  223 20 20
  230 16 16
  232 20 20
  233 43 43
  234 12 12
  235 20 20
  241 125 125
  242 24 24
  243 47 47
  244 16 16
  248 8 8
  250 12 12
  253 82 82
  255 27 27
  256 16 16
  257 43 43
  258 24 24
  259 59 59
  261 16 16
  262 8 8
  263 8 8
  264 12 12
  269 12 12
  273 8 8
  280 16 16
  281 31 31
  283 24 24
  286 12 12
  287 20 20
  295 8 8
  302 8 8
  304 8 8
  305 153 153
  306 24 24
  307 43 43
  308 8 8
  309 8 8
  321 27 27
  322 20 20
  323 8 8
  325 16 16
  337 24 24
  339 188 188
  340 12 12
  341 39 39
  342 8 8
  343 8 8
  367 8 8
  385 157 157
  386 12 12
  387 67 67
  388 8 8
  402 286 286
  403 51 51
  404 118 118
  405 16 16
  406 20 20
  419 149 149
  420 24 24
  421 67 67
  422 12 12
  424 208 208
  425 24 24
  426 98 98
  427 8 8
  428 8 8
  440 215 215
  441 31 31
//