ACCESSION: MSBNK-Waters-WA002201
RECORD_TITLE: Perimethazine (oxide); 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$NAME: Perimethazine (oxide)
CH$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 75 V

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

PK$SPLASH: splash10-03di-0950000000-acf6448a9180f87a0649
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  100 12 12
  112 16 16
  114 999 999
  115 35 35
  136 16 16
  138 31 31
  154 16 16
  156 525 525
  157 39 39
  199 12 12
  209 12 12
  210 125 125
  211 20 20
  227 39 39
  228 302 302
  229 94 94
  230 24 24
  242 172 172
  243 24 24
  244 16 16
  251 12 12
  252 16 16
  253 12 12
  270 24 24
  283 67 67
  284 35 35
  300 35 35
  417 16 16
//