ACCESSION: MSBNK-Waters-WA001812
RECORD_TITLE: Bemetizide; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-0ue9-0624900000-87060162fdd1616eca7b
PK$ANNOTATION: m/z type
  419 [M+NH4]+
  424 [M+Na]+
  440 [M+K]+
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  101 8 8
  104 20 20
  105 360 360
  106 8 8
  107 8 8
  111 16 16
  113 16 16
  116 20 20
  117 8 8
  122 231 231
  123 27 27
  127 8 8
  132 67 67
  133 999 999
  134 180 180
  135 8 8
  139 8 8
  142 20 20
  149 12 12
  150 31 31
  162 8 8
  166 8 8
  193 24 24
  194 8 8
  205 12 12
  209 20 20
  216 63 63
  217 8 8
  218 24 24
  222 8 8
  237 12 12
  241 63 63
  242 39 39
  243 39 39
  244 8 8
  251 8 8
  252 8 8
  253 102 102
  255 39 39
  257 35 35
  258 16 16
  259 27 27
  260 12 12
  263 8 8
  271 12 12
  279 8 8
  281 47 47
  282 12 12
  283 24 24
  286 8 8
  287 27 27
  294 8 8
  305 168 168
  306 24 24
  307 86 86
  321 67 67
  322 24 24
  323 16 16
  325 16 16
  337 24 24
  339 165 165
  340 20 20
  341 67 67
  367 35 35
  369 12 12
  384 8 8
  385 329 329
  386 39 39
  387 149 149
  388 16 16
  402 874 874
  403 106 106
  404 364 364
  405 67 67
  406 27 27
  409 8 8
  419 404 404
  420 59 59
  421 176 176
  422 27 27
  424 172 172
  425 27 27
  426 102 102
  427 8 8
  440 208 208
  441 24 24
  442 114 114
//