ACCESSION: MSBNK-Waters-WA002278
RECORD_TITLE: Alimemazine (oxide); LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.05.08, modified 2011.09.27)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Alimemazine (oxide)
CH$NAME: sulfoxide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₂N₂OS
CH$EXACT_MASS: 314.14528
CH$SMILES: CN(C)CC(C)CN(c21)c(c3)c(ccc3)S(=O)c(cccc2)1
CH$IUPAC: InChI=1S/C18H22N2OS/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)22(21)18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3
CH$LINK: CAS 84-96-8
CH$LINK: INCHIKEY XZLXDYORQZVLKR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40905702

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 14.740 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$SPLASH: splash10-0udi-0942000000-26385d7601ef891d9608
PK$ANNOTATION: m/z type
  315 [M+H]+
  331 [M+O+H]+
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  100 999 999
  101 67 67
  116 8 8
  180 12 12
  198 35 35
  199 51 51
  200 8 8
  212 141 141
  213 20 20
  214 8 8
  228 12 12
  240 8 8
  244 8 8
  253 20 20
  254 43 43
  255 8 8
  270 71 71
  271 8 8
  299 219 219
  300 59 59
  301 16 16
  315 43 43
  316 8 8
  331 204 204
  332 39 39
  333 16 16
//