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MassBank Record: WA000320

Venlafaxine; LC-ESI-Q; MS; POS; 45 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA000320
RECORD_TITLE: Venlafaxine; 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$NAME: Venlafaxine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H27NO2
CH$EXACT_MASS: 277.20418
CH$SMILES: COc(c2)ccc(c2)C(CN(C)C)C(O)(C1)CCCC1
CH$IUPAC: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
CH$LINK: CAS 93413-69-5
CH$LINK: INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6023737

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 12.320 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$SPLASH: splash10-00di-0950000000-073887d671d809237618
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  107 74 74
  109 8 8
  121 999 999
  122 67 67
  123 8 8
  132 12 12
  133 12 12
  135 47 47
  147 321 321
  148 31 31
  152 24 24
  159 102 102
  160 8 8
  161 12 12
  163 12 12
  173 102 102
  174 16 16
  177 12 12
  178 47 47
  179 8 8
  183 12 12
  184 8 8
  187 8 8
  215 419 419
  216 51 51
  260 396 396
  261 67 67
  278 290 290
  279 39 39
//

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