MassBank Record: WA001807



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

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: 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 POSITIVE 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: splash10-0079-0100900000-7a4f0e4310011352d890 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 //