MassBank Record: WA001620



 Benflurorex; LC-ESI-Q; MS; POS; 60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA001620
RECORD_TITLE: Benflurorex; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: Benflurorex CH$COMPOUND_CLASS: N/A CH$FORMULA: C19H20F3NO2 CH$EXACT_MASS: 351.14461 CH$SMILES: CC(NCCOC(=O)c(c2)cccc2)Cc(c1)cc(cc1)C(F)(F)F CH$IUPAC: InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3 CH$LINK: CAS 23602-78-0
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 15.230 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 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a4i-0910000000-5e3a19cda6745691b072 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 105 999 999 106 43 43 118 24 24 149 317 317 150 24 24 159 909 909 160 67 67 187 118 118 188 12 12 200 35 35 210 16 16 230 341 341 231 35 35 352 20 20 //