MassBank Record: WA001809

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

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

ACCESSION: WA001809
RECORD_TITLE: Bendroflumethiazide; LC-ESI-Q; MS; NEG; 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 NEGATIVE
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$SPLASH: splash10-00di-0000900000-19d5139adf4e6e2c3a87
PK$ANNOTATION: m/z type
  456 [M+Cl]-
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  292 8 8
  328 16 16
  371 8 8
  378 63 63
  379 8 8
  420 999 999
  421 157 157
  422 67 67
  423 8 8
  452 8 8
  456 74 74
  457 8 8
  458 24 24
//