MassBank Record: MSBNK-Waters-WA001810
ACCESSION: MSBNK-Waters-WA001810
RECORD_TITLE: Bemetizide; LC-ESI-Q; MS; POS; 75 V, 90 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$CHROMATOGRAPHY: SAMPLING_CONE 75 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0apl-0920200000-f7ae5f177173d47af358
PK$ANNOTATION: m/z type
419 [M+NH4]+
424 [M+Na]+
440 [M+K]+
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
103 106 106
105 999 999
106 59 59
108 27 27
110 8 8
114 55 55
115 251 251
116 16 16
117 333 333
118 172 172
119 31 31
121 16 16
122 94 94
124 8 8
125 125 125
127 35 35
128 24 24
129 31 31
130 20 20
131 20 20
132 247 247
133 306 306
134 141 141
140 16 16
142 39 39
143 12 12
144 74 74
145 8 8
152 20 20
153 12 12
155 20 20
156 27 27
157 31 31
158 39 39
159 8 8
160 8 8
163 8 8
164 8 8
165 31 31
166 8 8
167 27 27
168 12 12
173 12 12
178 8 8
179 8 8
180 35 35
181 12 12
183 8 8
184 12 12
191 12 12
192 8 8
193 31 31
194 35 35
195 12 12
197 12 12
203 8 8
204 35 35
205 59 59
206 43 43
207 16 16
209 12 12
216 63 63
217 8 8
218 27 27
221 31 31
222 12 12
223 20 20
224 20 20
225 8 8
226 12 12
229 8 8
235 8 8
240 157 157
241 63 63
242 43 43
243 16 16
245 8 8
247 8 8
248 20 20
250 8 8
253 24 24
255 12 12
256 8 8
257 24 24
258 12 12
259 31 31
260 12 12
261 8 8
263 12 12
281 12 12
285 8 8
286 8 8
305 16 16
307 12 12
321 8 8
337 8 8
339 47 47
341 16 16
367 8 8
385 24 24
387 12 12
389 8 8
402 78 78
404 31 31
405 8 8
419 63 63
421 12 12
424 309 309
425 35 35
426 118 118
427 12 12
440 380 380
441 43 43
//
system version 2.2.6-SNAPSHOT