MassBank Record: WA001808

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Bendroflumethiazide; LC-ESI-Q; MS; POS; 15 V

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

ACCESSION: WA001808
RECORD_TITLE: Bendroflumethiazide; LC-ESI-Q; MS; POS; 15 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 15 V

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

PK$SPLASH: splash10-000i-0000900000-1c044fc547ac95efb80d
PK$ANNOTATION: m/z type
  439 [M+NH4]+
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  122 51 51
  177 8 8
  193 74 74
  207 16 16
  208 12 12
  209 8 8
  213 8 8
  219 8 8
  224 12 12
  228 63 63
  236 8 8
  270 8 8
  422 90 90
  423 12 12
  429 8 8
  439 999 999
  440 157 157
  441 82 82
  444 8 8
  460 20 20
  467 8 8
//