ACCESSION: MSBNK-Waters-WA002277
RECORD_TITLE: Alimemazine (oxide); LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-0udj-0950000000-23ec53a98e4680a81abe
PK$ANNOTATION: m/z type
  315 [M+H]+
  331 [M+O+H]+
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  100 999 999
  101 82 82
  116 12 12
  124 8 8
  147 20 20
  179 8 8
  180 255 255
  181 35 35
  196 8 8
  198 407 407
  199 274 274
  200 47 47
  201 12 12
  206 8 8
  212 509 509
  213 63 63
  214 35 35
  215 16 16
  216 8 8
  220 12 12
  221 24 24
  222 24 24
  225 8 8
  226 8 8
  228 31 31
  237 24 24
  238 12 12
  240 35 35
  241 8 8
  242 8 8
  244 27 27
  252 12 12
  253 129 129
  254 67 67
  255 16 16
  270 90 90
  271 16 16
  272 8 8
  299 16 16
  300 16 16
  315 24 24
  331 74 74
  332 16 16
//