MassBank Record: MSBNK-Waters-WA001805
ACCESSION: MSBNK-Waters-WA001805
RECORD_TITLE: Bendroflumethiazide; LC-ESI-Q; MS; POS; 60 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$NAME: Bendroflumethiazide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H14F3N3O4S2
CH$EXACT_MASS: 421.03778
CH$SMILES: c(c3)ccc(c3)CC(N1)NS(=O)(=O)c(c2)c1cc(C(F)(F)F)c2S(N)(=O)=O
CH$IUPAC: InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)
CH$LINK: CAS
73-48-3
CH$LINK: INCHIKEY
HDWIHXWEUNVBIY-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5022647
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.140 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 60 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-02mi-0940700000-bc5207a1ce043fb6365c
PK$ANNOTATION: m/z type
439 [M+NH4]+
444 [M+Na]+
460 [M+K]+
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
100 47 47
101 8 8
103 31 31
104 39 39
105 686 686
106 8 8
108 12 12
111 20 20
116 24 24
118 153 153
119 999 999
120 772 772
121 27 27
122 498 498
123 31 31
128 16 16
132 90 90
133 27 27
134 12 12
135 16 16
137 16 16
141 12 12
142 27 27
143 20 20
144 24 24
145 8 8
147 8 8
148 20 20
156 8 8
159 98 98
161 16 16
162 12 12
163 16 16
165 12 12
169 8 8
173 24 24
176 8 8
177 39 39
180 43 43
181 55 55
183 43 43
186 8 8
190 20 20
191 31 31
192 39 39
193 145 145
195 12 12
197 8 8
199 16 16
200 8 8
201 12 12
203 16 16
206 12 12
208 12 12
209 35 35
210 20 20
214 8 8
217 31 31
218 16 16
229 12 12
230 24 24
232 12 12
234 8 8
235 43 43
236 16 16
237 47 47
239 35 35
240 59 59
241 24 24
247 12 12
248 8 8
250 388 388
251 27 27
252 8 8
255 31 31
256 20 20
257 8 8
258 20 20
260 8 8
261 384 384
262 31 31
264 8 8
265 12 12
266 24 24
271 149 149
273 82 82
276 31 31
277 8 8
278 8 8
279 12 12
281 12 12
283 8 8
287 133 133
288 8 8
291 102 102
293 20 20
304 8 8
308 8 8
314 8 8
322 16 16
341 63 63
345 12 12
355 20 20
357 24 24
359 47 47
360 12 12
398 24 24
405 231 231
406 55 55
407 12 12
422 388 388
423 94 94
424 63 63
425 8 8
429 12 12
439 611 611
440 98 98
441 63 63
444 733 733
445 78 78
446 71 71
450 8 8
460 925 925
461 78 78
462 168 168
463 35 35
465 31 31
466 20 20
467 8 8
//