MassBank Record: WA001815



 Bemetizide; LC-ESI-Q; MS; NEG; 30 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: Copyright 2007-2011 Nihon Waters K.K.

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$LINK: CAS 1824-52-8
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 16.050 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$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 8 210 8 8 219 8 8 223 8 8 230 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 8 281 8 8 302 8 8 308 8 8 320 12 12 332 12 12 336 8 8 343 8 8 346 8 8 352 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 //