ACCESSION: MSBNK-Athens_Univ-AU150202
RECORD_TITLE: Venlafaxine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1502

CH$NAME: Venlafaxine
CH$NAME: 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₇NO₂
CH$EXACT_MASS: 277.2041791
CH$SMILES: CN(C)CC(c1ccc(cc1)OC)C2(CCCCC2)O
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$LINK: CHEBI 9943
CH$LINK: KEGG C07187
CH$LINK: PUBCHEM CID:5656
CH$LINK: INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5454
CH$LINK: COMPTOX DTXSID6023737

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.2 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 278.2121
MS$FOCUSED_ION: PRECURSOR_M/Z 278.2115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-004i-0090000000-182f1032c3f72220679d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.064 C8H9O+ 1 121.0648 -6.55
  122.0674 C3H10N2O3+ 1 122.0686 -10.18
  132.0559 C9H8O+ 1 132.057 -8.41
  135.0793 C9H11O+ 1 135.0804 -8.13
  147.0794 C10H11O+ 1 147.0804 -6.78
  148.0827 C5H12N2O3+ 1 148.0842 -10.39
  152.1421 C10H18N+ 1 152.1434 -8.12
  159.0793 C11H11O+ 1 159.0804 -7.34
  160.0831 C6H12N2O3+ 1 160.0842 -7.38
  173.0951 C12H13O+ 1 173.0961 -5.85
  174.0992 C7H14N2O3+ 2 174.0999 -4.27
  177.114 C11H15NO+ 1 177.1148 -4.4
  178.1207 C11H16NO+ 1 178.1226 -10.66
  183.1159 C14H15+ 1 183.1168 -5.01
  189.1258 C13H17O+ 1 189.1274 -8.2
  215.1427 C15H19O+ 1 215.143 -1.81
  216.1457 C10H20N2O3+ 2 216.1468 -5.08
  217.151 C13[13]C2H19O+ 1 217.1503 3.32
  260.2006 C17H26NO+ 1 260.2009 -0.95
  261.2038 C16[13]CH26NO+ 1 261.2048 -3.65
  262.207 C16H26N2O+ 2 262.204 11.67
  278.2126 C17H28NO2+ 1 278.2115 3.95
  279.2154 C16[13]CH28NO2+ 1 279.2147 2.51
  280.2179 C15[13]C2H28NO2+ 1 280.2176 1.07
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  121.064 147456 301
  122.0674 13116 26
  132.0559 3016 6
  135.0793 8924 18
  147.0794 92908 189
  148.0827 9844 20
  152.1421 8592 17
  159.0793 24788 50
  160.0831 2900 5
  173.0951 29928 61
  174.0992 4036 8
  177.114 4484 9
  178.1207 7712 15
  183.1159 3912 7
  189.1258 2580 5
  215.1427 352016 718
  216.1457 40340 82
  217.151 2936 5
  260.2006 489344 999
  261.2038 70624 144
  262.207 4536 9
  278.2126 2515148 999
  279.2154 661552 263
  280.2179 48176 19
//