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MassBank Record: WA001814

Bemetizide; LC-ESI-Q; MS; POS; 15 V

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

ACCESSION: WA001814
RECORD_TITLE: Bemetizide; LC-ESI-Q; MS; POS; 15 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 15 V

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

PK$SPLASH: splash10-0gi0-0000900000-5b275cb090f7e566d098
PK$ANNOTATION: m/z type
  419 [M+NH4]+
  440 [M+K]+
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  102 8 8
  122 59 59
  193 35 35
  209 86 86
  210 12 12
  213 12 12
  218 12 12
  222 12 12
  225 20 20
  226 12 12
  247 8 8
  274 8 8
  295 12 12
  296 16 16
  319 8 8
  384 12 12
  385 8 8
  402 372 372
  403 12 12
  404 215 215
  405 16 16
  406 12 12
  407 8 8
  419 999 999
  420 114 114
  421 415 415
  422 51 51
  423 27 27
  424 20 20
  440 39 39
  442 12 12
//

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