ACCESSION: MSBNK-Waters-WA001813
RECORD_TITLE: Bemetizide; LC-ESI-Q; MS; POS; 30 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 30 V

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

PK$SPLASH: splash10-0udi-0101900000-184b71020247968fe1d0
PK$ANNOTATION: m/z type
  419 [M+NH4]+
  424 [M+Na]+
  440 [M+K]+
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  116 8 8
  122 231 231
  126 8 8
  127 8 8
  132 20 20
  133 184 184
  134 12 12
  140 8 8
  149 8 8
  150 16 16
  193 16 16
  209 12 12
  253 8 8
  255 8 8
  268 8 8
  305 8 8
  321 12 12
  323 8 8
  337 8 8
  339 8 8
  367 12 12
  369 8 8
  384 16 16
  385 192 192
  386 24 24
  387 78 78
  402 999 999
  403 118 118
  404 423 423
  405 39 39
  406 27 27
  419 513 513
  420 82 82
  421 231 231
  422 31 31
  424 102 102
  425 12 12
  426 55 55
  440 86 86
  441 16 16
  442 27 27
//