ACCESSION: MSBNK-Waters-WA002814
RECORD_TITLE: O-Desmethylvenlafaxine; 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$NAME: O-Desmethylvenlafaxine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₂₅NO₂
CH$EXACT_MASS: 263.18853
CH$SMILES: CN(C)CC(c(c2)ccc(O)c2)C(O)(C1)CCCC1
CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
CH$LINK: CAS 93413-62-8
CH$LINK: INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40869118

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 11.060 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$SPLASH: splash10-0a4i-0900000000-426726e0f63546a1533e
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  103 90 90
  105 372 372
  107 999 999
  108 55 55
  115 137 137
  116 35 35
  117 16 16
  118 407 407
  119 35 35
  121 27 27
  127 12 12
  128 12 12
  129 16 16
  131 67 67
  132 20 20
  133 125 125
  134 12 12
  141 27 27
  144 63 63
  145 74 74
  146 204 204
  147 12 12
  148 27 27
  149 39 39
  150 12 12
  155 16 16
  157 12 12
  158 8 8
  159 31 31
  164 364 364
  165 43 43
  264 47 47
//