ACCESSION: MSBNK-Waters-WA001806
RECORD_TITLE: Bendroflumethiazide; LC-ESI-Q; MS; POS; 45 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 45 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-00dr-0310900000-c854f2c935c23fee9831
PK$ANNOTATION: m/z type
  439 [M+NH4]+
  444 [M+Na]+
  460 [M+K]+
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  100 16 16
  101 31 31
  102 12 12
  104 55 55
  105 168 168
  106 20 20
  107 12 12
  115 8 8
  119 118 118
  120 59 59
  121 12 12
  122 357 357
  123 8 8
  133 8 8
  134 16 16
  135 8 8
  136 12 12
  140 8 8
  142 71 71
  143 12 12
  147 12 12
  164 16 16
  165 8 8
  175 12 12
  181 8 8
  186 16 16
  190 12 12
  193 27 27
  195 20 20
  207 8 8
  209 8 8
  210 20 20
  217 8 8
  240 63 63
  242 43 43
  250 71 71
  261 8 8
  265 16 16
  271 35 35
  285 8 8
  287 24 24
  291 16 16
  293 8 8
  299 8 8
  309 8 8
  314 12 12
  341 43 43
  343 16 16
  357 16 16
  358 8 8
  359 16 16
  360 8 8
  382 8 8
  384 8 8
  402 12 12
  405 282 282
  406 24 24
  407 16 16
  422 627 627
  423 129 129
  424 55 55
  425 12 12
  429 24 24
  436 8 8
  439 999 999
  440 141 141
  441 74 74
  444 212 212
  445 51 51
  446 27 27
  460 176 176
  461 24 24
  462 39 39
  463 8 8
  466 12 12
//