ACCESSION: MSBNK-Waters-WA002118
RECORD_TITLE: Demexiptiline; 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$NAME: Demexiptiline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₈N₂O
CH$EXACT_MASS: 278.14191
CH$SMILES: CNCCON=C(c21)c(c3)c(ccc3)C=Cc(cccc2)1
CH$IUPAC: InChI=1S/C18H18N2O/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,19H,12-13H2,1H3
CH$LINK: CAS 24701-51-7
CH$LINK: INCHIKEY SEDQWOMFMIJKCU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40179441

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 13.960 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$SPLASH: splash10-0ufr-0890000000-a9d45c85649111279de4
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  101 20 20
  118 43 43
  129 12 12
  150 20 20
  151 141 141
  152 67 67
  165 12 12
  169 59 59
  175 20 20
  176 717 717
  177 337 337
  178 153 153
  179 35 35
  192 90 90
  193 24 24
  201 59 59
  202 125 125
  203 999 999
  204 466 466
  205 51 51
  216 16 16
  217 16 16
  220 43 43
  243 20 20
//