ACCESSION: MSBNK-Athens_Univ-AU150205
RECORD_TITLE: Venlafaxine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 278.212
MS$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$SPLASH: splash10-00di-0900000000-615322444dcf11a7fb8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.06 C9H8+ 1 116.0621 -17.86
  117.0695 C9H9+ 1 117.0699 -3.42
  118.0727 C4H10N2O2+ 1 118.0737 -8.34
  119.0482 C8H7O+ 1 119.0491 -7.88
  119.0851 C9H11+ 1 119.0855 -3.61
  120.0549 C8H8O+ 1 120.057 -16.94
  121.0643 C8H9O+ 1 121.0648 -4.42
  122.0674 C3H10N2O3+ 1 122.0686 -9.5
  127.0537 C10H7+ 1 127.0542 -4.13
  128.0612 C10H8+ 1 128.0621 -6.54
  129.0689 C10H9+ 1 129.0699 -7.31
  130.0761 C10H10+ 1 130.0777 -12.05
  131.0841 C10H11+ 1 131.0855 -10.85
  132.056 C9H8O+ 1 132.057 -7.41
  133.0626 C8[13]CH8O+ 1 133.0609 12.73
  134.0952 C9H12N+ 1 134.0964 -8.79
  135.0801 C9H11O+ 1 135.0804 -2.86
  136.0835 C4H12N2O3+ 1 136.0842 -5.56
  141.069 C11H9+ 1 141.0699 -6.16
  142.0757 C11H10+ 1 142.0777 -14.04
  143.0484 C10H7O+ 1 143.0491 -5.47
  143.0845 C11H11+ 1 143.0855 -7.46
  145.0639 C10H9O+ 1 145.0648 -6.25
  146.0713 C10H10O+ 1 146.0726 -8.71
  146.0954 C10H12N+ 1 146.0964 -6.75
  148.0758 C9H10NO+ 1 148.0757 0.95
  149.0776 C4H11N3O3+ 1 149.0795 -12.46
  153.0692 C12H9+ 1 153.0699 -4.58
  155.0602 C10H7N2+ 2 155.0604 -1.05
  155.0852 C12H11+ 1 155.0855 -2.2
  157.0647 C11H9O+ 1 157.0648 -0.54
  159.0789 C11H11O+ 1 159.0804 -9.51
  160.085 C10[13]CH11O+ 1 160.0843 3.83
  161.0952 C11H13O+ 1 161.0961 -5.65
  163.0973 C10H13NO+ 1 163.0992 -11.17
  167.0845 C13H11+ 1 167.0855 -5.86
  168.092 C13H12+ 1 168.0934 -7.87
  169.0748 C11H9N2+ 2 169.076 -7.22
  171.0798 C12H11O+ 1 171.0804 -3.6
  172.0872 C12H12O+ 1 172.0883 -6.4
  173.095 C12H13O+ 1 173.0961 -6.38
  174.1002 C11[13]CH13O+ 1 174.1 0.97
  177.1141 C11H15NO+ 1 177.1148 -3.94
  178.1227 C11H16NO+ 1 178.1226 0.15
  185.0951 C13H13O+ 1 185.0961 -5.58
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  116.06 3196 26
  117.0695 4348 36
  118.0727 708 5
  119.0482 1028 8
  119.0851 2608 22
  120.0549 676 5
  121.0643 118388 999
  122.0674 9764 82
  127.0537 1776 14
  128.0612 8640 72
  129.0689 6532 55
  130.0761 2736 23
  131.0841 656 5
  132.056 15608 131
  133.0626 2488 20
  134.0952 832 7
  135.0801 5944 50
  136.0835 868 7
  141.069 7796 65
  142.0757 2052 17
  143.0484 2328 19
  143.0845 1864 15
  145.0639 7972 67
  146.0713 3788 31
  146.0954 860 7
  148.0758 7312 61
  149.0776 868 7
  153.0692 1152 9
  155.0602 2468 20
  155.0852 1724 14
  157.0647 2280 19
  159.0789 15948 134
  160.085 2372 20
  161.0952 1848 15
  163.0973 3504 29
  167.0845 844 7
  168.092 792 6
  169.0748 932 7
  171.0798 2196 18
  172.0872 1836 15
  173.095 10824 91
  174.1002 2376 20
  177.1141 840 7
  178.1227 732 6
  185.0951 1084 9
//