ACCESSION: MSBNK-Waters-WA002207
RECORD_TITLE: Penfluridol; 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$NAME: Penfluridol
CH$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 60 V

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

PK$SPLASH: splash10-00fr-0000190000-31aadfe675ad09f19431
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  109 55 55
  147 24 24
  149 59 59
  472 16 16
  490 188 188
  491 51 51
  506 98 98
  507 20 20
  508 35 35
  524 999 999
  525 251 251
  526 392 392
  527 82 82
//