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
//