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MassBank Record: WA000318

Venlafaxine; LC-ESI-Q; MS; POS; 75 V, 90 V

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

ACCESSION: WA000318
RECORD_TITLE: Venlafaxine; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Venlafaxine
CH$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 75 V, 90 V

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

PK$SPLASH: splash10-00di-0900000000-9b7eeb4a286c3ab84517
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  103 16 16
  105 74 74
  106 24 24
  107 59 59
  108 8 8
  109 24 24
  115 51 51
  116 16 16
  117 31 31
  118 55 55
  119 47 47
  121 999 999
  122 67 67
  128 16 16
  129 20 20
  130 8 8
  131 24 24
  132 74 74
  133 20 20
  135 59 59
  141 24 24
  142 8 8
  143 8 8
  144 35 35
  145 27 27
  146 8 8
  147 172 172
  148 20 20
  155 8 8
  158 59 59
  159 63 63
  160 12 12
  161 8 8
  162 39 39
  163 20 20
  164 8 8
  171 8 8
  173 55 55
  174 12 12
  177 16 16
  178 8 8
//

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