MassBank Record: MSBNK-Waters-WA000322

Venlafaxine; LC-ESI-Q; MS; POS; 15 V

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ACCESSION: MSBNK-Waters-WA000322
RECORD_TITLE: Venlafaxine; LC-ESI-Q; MS; POS; 15 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

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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

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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 15 V

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

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PK$SPLASH: splash10-004i-0090000000-cae5ed40f6f35648a67f
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
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  280 16 16
//