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MassBank Record: WA002192

Pimozide; LC-ESI-Q; MS; POS; 75 V

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

ACCESSION: 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
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  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
//

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