MassBank Record: MSBNK-Waters-WA002207
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
//