MassBank Record: MSBNK-Waters-WA001815
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
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
//