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MassBank Record: WA002204

Perimethazine (oxide); LC-ESI-Q; MS; POS; 15 V, 30 V

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

ACCESSION: WA002204
RECORD_TITLE: Perimethazine (oxide); LC-ESI-Q; MS; POS; 15 V, 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Perimethazine (oxide)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H28N2O2S
CH$EXACT_MASS: 384.18715
CH$SMILES: COc(c4)cc(c(c4)1)N(CC(C)CN(C3)CCC(O)C3)c(c2)c(ccc2)S1
CH$IUPAC: InChI=1S/C22H28N2O2S/c1-16(14-23-11-9-17(25)10-12-23)15-24-19-5-3-4-6-21(19)27-22-8-7-18(26-2)13-20(22)24/h3-8,13,16-17,25H,9-12,14-15H2,1-2H3
CH$LINK: CAS 13093-88-4
CH$LINK: INCHIKEY WYRWAVVTDKZRIJ-UHFFFAOYSA-N

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 14.490 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 15 V, 30 V

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

PK$SPLASH: splash10-000i-0009500000-57bea42bb0fe3396977b
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  156 24 24
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  387 67 67
  388 12 12
  401 196 196
  402 39 39
  403 16 16
  417 427 427
  418 78 78
  419 27 27
//

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