MassBank Record: MSBNK-Waters-WA002192
ACCESSION: MSBNK-Waters-WA002192
RECORD_TITLE: Pimozide; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Pimozide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C28H29F2N3O
CH$EXACT_MASS: 461.22787
CH$SMILES: C(C1N(C(=O)5)c(c4)c(N5)ccc4)CN(CCCC(c(c3)ccc(c3)F)c(c2)ccc(c2)F)CC1
CH$IUPAC: InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)
CH$LINK: CAS
2062-78-4
CH$LINK: INCHIKEY
YVUQSNJEYSNKRX-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8023474
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.600 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-03di-0845900000-865d5f487a7a40a812ac
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
109 368 368
110 20 20
123 20 20
124 20 20
135 47 47
147 317 317
148 24 24
149 125 125
150 16 16
173 165 165
174 12 12
201 333 333
202 39 39
203 55 55
217 24 24
218 20 20
230 31 31
243 31 31
274 35 35
326 118 118
328 478 478
329 90 90
462 999 999
463 200 200
464 31 31
//