MassBank Record: MSBNK-Waters-WA002205
ACCESSION: MSBNK-Waters-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
//