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MassBank Record: WA002191

Pimozide; LC-ESI-Q; MS; POS; 90 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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