MassBank Record: MSBNK-Waters-WA001619
ACCESSION: MSBNK-Waters-WA001619
RECORD_TITLE: Benflurorex; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
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$LINK: CAS
23602-78-0
CH$LINK: INCHIKEY
CJAVTWRYCDNHSM-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5048471
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.230 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a4i-0900000000-c8fa95eb72f5913e9d05
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
105 623 623
106 27 27
109 125 125
118 74 74
119 12 12
139 16 16
147 12 12
149 51 51
159 999 999
160 71 71
187 16 16
200 35 35
230 24 24
352 8 8
//
system version 2.2.6-SNAPSHOT