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MassBank Record: WA002014

Trifluoperazine (oxide); LC-ESI-Q; MS; POS; 90 V

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

ACCESSION: WA002014
RECORD_TITLE: Trifluoperazine (oxide); 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$NAME: Trifluoperazine (oxide)
CH$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 90 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-03di-0790000000-f521765108a0b45de4dc
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  100 12 12
  101 43 43
  111 262 262
  113 999 999
  114 51 51
  117 24 24
  124 24 24
  127 27 27
  133 20 20
  139 59 59
  141 176 176
  225 12 12
  230 35 35
  239 12 12
  247 16 16
  248 501 501
  249 47 47
  254 12 12
  260 55 55
  261 12 12
  262 35 35
  266 380 380
  267 102 102
  268 31 31
  274 20 20
  275 12 12
  276 12 12
  280 490 490
  281 63 63
  282 27 27
  291 12 12
  293 24 24
  294 39 39
  296 35 35
  306 31 31
  307 39 39
  308 20 20
  310 31 31
  324 16 16
  353 27 27
  405 24 24
  424 24 24
//

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