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MassBank Record: WA002205

Penfluridol; LC-ESI-Q; MS; POS; 90 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA002205
RECORD_TITLE: Penfluridol; 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$NAME: Penfluridol
CH$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 90 V

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

PK$SPLASH: splash10-0a4i-0910020000-1ae1ee62e89cc36b270f
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  103 24 24
  109 999 999
  110 55 55
  123 94 94
  135 67 67
  147 74 74
  149 286 286
  150 55 55
  183 31 31
  201 16 16
  203 188 188
  204 20 20
  262 12 12
  274 20 20
  276 12 12
  292 16 16
  490 43 43
  506 16 16
  524 243 243
  525 59 59
  526 94 94
  527 20 20
//

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