ACCESSION: MSBNK-Waters-WA002208
RECORD_TITLE: Penfluridol; LC-ESI-Q; MS; POS; 15 V, 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Penfluridol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₈H₂₇ClF₅NO
CH$EXACT_MASS: 523.17013
CH$SMILES: N(CCCC(c(c4)ccc(c4)F)c(c3)ccc(c3)F)(C2)CCC(C2)(c(c1)cc(c(c1)Cl)C(F)(F)F)O
CH$IUPAC: InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2
CH$LINK: CAS 26864-56-2
CH$LINK: INCHIKEY MDLAAYDRRZXJIF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5049021

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 17.370 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 15 V, 45 V

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

PK$SPLASH: splash10-00fr-0000190000-d39f18e83005f600e0a6
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  149 12 12
  177 12 12
  490 200 200
  491 47 47
  506 12 12
  524 999 999
  525 243 243
  526 392 392
  527 71 71
//