MassBank Record: WA001809



 Bendroflumethiazide; LC-ESI-Q; MS; NEG; 30 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

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: Copyright 2007-2011 Nihon Waters K.K.

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$LINK: CAS 73-48-3
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 16.140 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$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 //