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
//