MassBank Record: MSBNK-Waters-WA002116
ACCESSION: MSBNK-Waters-WA002116
RECORD_TITLE: Flupentixol; 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$NAME: Flupentixol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C23H25F3N2OS
CH$EXACT_MASS: 434.16397
CH$SMILES: OCCN(C4)CCN(C4)CCC=C(c21)c(c3)c(ccc(C(F)(F)F)3)Sc(cccc2)1
CH$IUPAC: InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5-
CH$LINK: CAS
2709-56-0
CH$LINK: INCHIKEY
NJMYODHXAKYRHW-DVZOWYKESA-N
CH$LINK: COMPTOX
DTXSID9046310
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.000 min
AC$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: splash10-000i-0604900000-0dbc23932413af98abff
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
100 219 219
110 16 16
111 24 24
127 12 12
128 357 357
129 43 43
139 106 106
140 51 51
141 12 12
143 20 20
152 51 51
169 51 51
170 16 16
265 94 94
272 12 12
305 192 192
306 27 27
307 110 110
308 16 16
362 78 78
363 16 16
390 180 180
391 39 39
392 12 12
395 27 27
415 20 20
435 999 999
436 219 219
437 55 55
//