MassBank Record: MSBNK-Waters-WA002191
ACCESSION: MSBNK-Waters-WA002191
RECORD_TITLE: Pimozide; 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$NAME: Pimozide
CH$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 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a4j-0911100000-7af790df1670edd3a7f1
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
103 16 16
109 999 999
110 78 78
112 16 16
121 16 16
123 67 67
124 47 47
135 106 106
145 16 16
147 548 548
148 43 43
149 208 208
150 39 39
173 270 270
174 24 24
183 24 24
187 31 31
197 12 12
201 192 192
203 168 168
204 12 12
217 39 39
218 12 12
230 27 27
243 24 24
274 24 24
326 102 102
328 278 278
329 51 51
462 235 235
463 51 51
//