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MassBank Record: WA002016

Trifluoperazine (oxide); LC-ESI-Q; MS; POS; 60 V

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

ACCESSION: WA002016
RECORD_TITLE: Trifluoperazine (oxide); 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$NAME: Trifluoperazine (oxide)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H24F3N3OS
CH$EXACT_MASS: 423.15922
CH$SMILES: CN(C4)CCN(C4)CCCN(c21)c(c3)c(ccc(C(F)(F)F)3)S(=O)c(cccc2)1
CH$IUPAC: InChI=1S/C21H24F3N3OS/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)29(28)20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
CH$LINK: CAS 117-89-5
CH$LINK: INCHIKEY UCTLPXYMIYHZST-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30935093

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 16.140 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$SPLASH: splash10-01ox-0900300000-68c86ba2b3cacddba955
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  101 27 27
  111 118 118
  113 999 999
  114 47 47
  117 43 43
  127 20 20
  133 12 12
  139 78 78
  141 968 968
  142 47 47
  155 12 12
  262 16 16
  266 20 20
  280 110 110
  281 12 12
  296 12 12
  307 12 12
  308 27 27
  324 63 63
  353 71 71
  368 12 12
  405 16 16
  406 20 20
  408 235 235
  409 43 43
  410 12 12
  424 317 317
  425 47 47
  426 16 16
  440 196 196
  441 39 39
  442 12 12
//

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