MassBank Record: WA001807

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Bendroflumethiazide; LC-ESI-Q; MS; POS; 30 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA001807
RECORD_TITLE: Bendroflumethiazide; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.05.21)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Bendroflumethiazide
CH$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 30 V

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

PK$SPLASH: splash10-0079-0100900000-7a4f0e4310011352d890
PK$ANNOTATION: m/z type
  439 [M+NH4]+
  444 [M+Na]+
  460 [M+K]+
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  103 8 8
  104 35 35
  106 8 8
  119 12 12
  122 333 333
  132 8 8
  142 8 8
  175 8 8
  185 8 8
  207 8 8
  209 12 12
  210 16 16
  235 8 8
  242 24 24
  265 8 8
  306 8 8
  403 8 8
  405 90 90
  406 12 12
  407 8 8
  422 321 321
  423 63 63
  424 31 31
  429 12 12
  439 999 999
  440 157 157
  441 125 125
  442 12 12
  444 55 55
  445 12 12
  460 63 63
  462 12 12
  463 8 8
  466 12 12
//