MassBank Record: MSBNK-Waters-WA001807
ACCESSION: MSBNK-Waters-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
//
system version 2.2.6-SNAPSHOT