MassBank Record: MSBNK-Waters-WA001620
ACCESSION: MSBNK-Waters-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: 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 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
//
system version 2.2.6-SNAPSHOT