ACCESSION: MSBNK-Waters-WA002206
RECORD_TITLE: Penfluridol; 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$NAME: Penfluridol
CH$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 75 V

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

PK$SPLASH: splash10-05i1-0710190000-647de4cdfbabe4b74e7b
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  109 721 721
  110 43 43
  123 67 67
  135 67 67
  147 118 118
  149 407 407
  150 59 59
  203 125 125
  204 12 12
  217 12 12
  262 24 24
  274 12 12
  276 12 12
  292 20 20
  472 12 12
  490 188 188
  491 51 51
  506 78 78
  507 16 16
  508 27 27
  524 999 999
  525 251 251
  526 388 388
  527 82 82
//