ACCESSION: MSBNK-Waters-WA002275
RECORD_TITLE: Alimemazine (oxide); LC-ESI-Q; MS; POS; 90 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 90 V

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

PK$SPLASH: splash10-000t-0910000000-045247801c4f7ba6ec12
PK$ANNOTATION: m/z type
  315 [M+H]+
  331 [M+O+H]+
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  100 20 20
  105 8 8
  106 8 8
  109 31 31
  115 8 8
  128 16 16
  129 8 8
  130 12 12
  136 12 12
  140 8 8
  144 12 12
  145 8 8
  151 27 27
  152 86 86
  153 47 47
  154 153 153
  155 16 16
  162 8 8
  166 43 43
  167 129 129
  168 24 24
  169 12 12
  171 51 51
  172 12 12
  178 63 63
  179 180 180
  180 964 964
  181 114 114
  182 8 8
  184 31 31
  185 12 12
  186 24 24
  192 8 8
  193 8 8
  195 8 8
  196 20 20
  197 24 24
  198 999 999
  199 204 204
  200 63 63
  201 8 8
  204 16 16
  205 12 12
  206 27 27
  207 8 8
  210 12 12
  211 16 16
  212 137 137
  213 16 16
  214 12 12
  220 24 24
  221 12 12
  223 24 24
  224 35 35
  225 16 16
  226 8 8
  228 8 8
  236 12 12
  237 8 8
  238 35 35
  239 12 12
  240 12 12
  252 16 16
  253 24 24
  254 12 12
//