ACCESSION: MSBNK-Athens_Univ-AU150204
RECORD_TITLE: Venlafaxine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 6.1 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$FOCUSED_ION: BASE_PEAK 278.2124
MS$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$SPLASH: splash10-00di-0900000000-7be3d65db3af35be404e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0539 C9H7+ 1 115.0542 -2.83
  116.0592 C4H8N2O2+ 1 116.058 10.47
  117.0697 C9H9+ 1 117.0699 -1.62
  119.0848 C9H11+ 1 119.0855 -6.36
  121.0643 C8H9O+ 1 121.0648 -3.65
  122.0676 C3H10N2O3+ 1 122.0686 -8.04
  128.0613 C10H8+ 1 128.0621 -5.62
  129.0683 C10H9+ 1 129.0699 -11.86
  130.0763 C10H10+ 1 130.0777 -10.98
  131.0484 C9H7O+ 1 131.0491 -5.68
  132.0561 C9H8O+ 1 132.057 -6.47
  133.0619 C8[13]CH8O+ 1 133.0609 7.94
  135.0794 C9H11O+ 1 135.0804 -7.43
  136.0831 C4H12N2O3+ 1 136.0842 -8.69
  141.0692 C11H9+ 1 141.0699 -4.72
  142.0758 C11H10+ 1 142.0777 -13.2
  143.0842 C11H11+ 1 143.0855 -9.29
  145.0635 C10H9O+ 1 145.0648 -8.83
  146.0707 C10H10O+ 1 146.0726 -12.88
  147.0797 C10H11O+ 1 147.0804 -4.9
  148.0827 C5H12N2O3+ 1 148.0842 -10.5
  152.1422 C10H18N+ 1 152.1434 -7.6
  155.0593 C10H7N2+ 2 155.0604 -6.87
  155.0849 C12H11+ 1 155.0855 -4.17
  159.0794 C11H11O+ 1 159.0804 -6.54
  160.0843 C6H12N2O3+ 2 160.0842 0.34
  161.0949 C11H13O+ 1 161.0961 -7.09
  163.0976 C10H13NO+ 1 163.0992 -9.58
  164.1021 C5H14N3O3+ 1 164.103 -5.43
  168.093 C13H12+ 1 168.0934 -2.07
  171.0799 C12H11O+ 1 171.0804 -2.99
  172.087 C12H12O+ 1 172.0883 -7.47
  173.0954 C12H13O+ 1 173.0961 -4.12
  174.0996 C7H14N2O3+ 2 174.0999 -1.47
  177.114 C11H15NO+ 1 177.1148 -4.78
  178.1215 C11H16NO+ 1 178.1226 -6.35
  183.116 C14H15+ 1 183.1168 -4.37
  186.1028 C13H14O+ 1 186.1039 -6.26
  187.1101 C13H15O+ 1 187.1117 -8.55
  215.1423 C15H19O+ 1 215.143 -3.29
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  115.0539 9408 38
  116.0592 2112 8
  117.0697 5396 22
  119.0848 3056 12
  121.0643 242468 999
  122.0676 18596 76
  128.0613 5244 21
  129.0683 5388 22
  130.0763 1840 7
  131.0484 7852 32
  132.0561 23892 98
  133.0619 3756 15
  135.0794 15652 64
  136.0831 1956 8
  141.0692 6752 27
  142.0758 2708 11
  143.0842 2312 9
  145.0635 8612 35
  146.0707 3652 15
  147.0797 134412 553
  148.0827 11752 48
  152.1422 1816 7
  155.0593 1892 7
  155.0849 2764 11
  159.0794 36264 149
  160.0843 5280 21
  161.0949 5608 23
  163.0976 11308 46
  164.1021 1396 5
  168.093 1352 5
  171.0799 1968 8
  172.087 2380 9
  173.0954 47444 195
  174.0996 6460 26
  177.114 7048 29
  178.1215 4716 19
  183.116 2096 8
  186.1028 1376 5
  187.1101 1888 7
  215.1423 2936 12
//