MassBank Record: MSBNK-Waters-WA002209
ACCESSION: MSBNK-Waters-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
//