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MassBank Record: MSBNK-Waters-WA001815

Bemetizide; LC-ESI-Q; MS; NEG; 30 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Waters-WA001815
RECORD_TITLE: Bemetizide; LC-ESI-Q; MS; NEG; 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 NEGATIVE
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$SPLASH: splash10-0udi-0000900000-e26a009edfe7696dac4e
PK$ANNOTATION: m/z type
  436 [M+Cl]-
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  101 8 8
  112 8 8
  126 8 8
  129 8 8
  132 8 8
  134 8 8
  148 8 8
  156 8 8
  203 8 8
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  219 8 8
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  230 8 8
  232 12 12
  234 8 8
  238 8 8
  241 8 8
  254 12 12
  259 8 8
  264 12 12
  270 8 8
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  320 12 12
  332 12 12
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  352 8 8
  356 8 8
  362 8 8
  369 12 12
  382 35 35
  385 8 8
  400 999 999
  401 129 129
  402 384 384
  403 55 55
  404 20 20
  425 8 8
  426 8 8
  431 8 8
  436 129 129
  438 90 90
  440 8 8
//

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