ACCESSION: MSBNK-Waters-WA002817
RECORD_TITLE: O-Desmethylvenlafaxine; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-052b-0690000000-9cf8a5623255e080a05a
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  107 897 897
  108 35 35
  119 16 16
  121 31 31
  131 8 8
  133 498 498
  134 31 31
  145 114 114
  146 8 8
  152 16 16
  159 129 129
  160 8 8
  163 8 8
  164 86 86
  165 8 8
  173 24 24
  195 8 8
  201 439 439
  202 43 43
  246 999 999
  247 125 125
  263 8 8
  264 541 541
  265 74 74
  278 509 509
  279 82 82
  280 8 8
//