ACCESSION: MSBNK-Waters-WA002200
RECORD_TITLE: Perimethazine (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$NAME: Perimethazine (oxide)
CH$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 90 V

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

PK$SPLASH: splash10-03fr-0690000000-b0143f8de57b2b4505df
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  100 20 20
  110 12 12
  112 27 27
  114 999 999
  115 35 35
  136 24 24
  138 27 27
  142 12 12
  154 16 16
  156 219 219
  157 12 12
  166 12 12
  167 71 71
  185 59 59
  186 47 47
  194 12 12
  195 31 31
  198 24 24
  199 110 110
  200 16 16
  208 12 12
  209 43 43
  210 431 431
  211 59 59
  212 20 20
  213 16 16
  214 55 55
  224 12 12
  226 12 12
  227 110 110
  228 913 913
  229 196 196
  230 59 59
  236 20 20
  237 16 16
  238 12 12
  240 16 16
  242 180 180
  243 27 27
  244 20 20
  250 12 12
  251 20 20
  252 24 24
  253 24 24
  254 12 12
  255 16 16
  268 24 24
  269 20 20
  270 24 24
  274 12 12
  282 16 16
  283 51 51
  284 31 31
//