ACCESSION: MSBNK-Waters-WA002203
RECORD_TITLE: Perimethazine (oxide); LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-05n0-0709600000-978285e52a1ef8741c4e
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  114 329 329
  156 784 784
  157 55 55
  242 31 31
  284 20 20
  300 39 39
  383 16 16
  385 999 999
  386 215 215
  387 71 71
  401 259 259
  402 51 51
  403 16 16
  417 552 552
  418 118 118
  419 39 39
//