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MassBank Record: WA002209

Penfluridol; LC-ESI-Q; MS; NEG; 30 V

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

ACCESSION: WA002209
RECORD_TITLE: Penfluridol; LC-ESI-Q; MS; NEG; 30 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 NEGATIVE
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 30 V

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

PK$SPLASH: splash10-014i-0000090000-3b163b74d7b3f77391d7
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  136 16 16
  163 27 27
  201 16 16
  213 12 12
  307 16 16
  325 31 31
  327 12 12
  394 12 12
  504 31 31
  520 12 12
  558 157 157
  559 63 63
  560 110 110
  561 27 27
  562 12 12
  568 999 999
  569 313 313
  570 396 396
  571 106 106
//

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