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
//