ACCESSION: MSBNK-Waters-WA001618
RECORD_TITLE: Benflurorex; LC-ESI-Q; MS; POS; 90 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 90 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0a4i-0900000000-c51af3da55fe2a90eec8
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  105 294 294
  106 16 16
  109 952 952
  110 43 43
  118 125 125
  119 94 94
  127 12 12
  133 8 8
  139 71 71
  147 51 51
  149 12 12
  159 999 999
  160 74 74
  200 35 35
  352 12 12
//