ACCESSION: MSBNK-Athens_Univ-AU150203
RECORD_TITLE: Venlafaxine; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 278.2116
MS$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$SPLASH: splash10-00dj-0910000000-c7a4a25a9bc95faa6db1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0533 C9H7+ 1 115.0542 -8.47
  117.0686 C9H9+ 1 117.0699 -10.79
  119.0853 C9H11+ 1 119.0855 -1.94
  121.0639 C8H9O+ 1 121.0648 -7.12
  122.0671 C3H10N2O3+ 1 122.0686 -12.25
  128.0614 C10H8+ 1 128.0621 -5.38
  129.068 C10H9+ 1 129.0699 -14.46
  131.0476 C9H7O+ 1 131.0491 -11.52
  133.0618 C9H9O+ 1 133.0648 -22.41
  135.0792 C9H11O+ 1 135.0804 -9.13
  136.0825 C4H12N2O3+ 1 136.0842 -12.89
  141.0689 C11H9+ 1 141.0699 -6.93
  144.0549 C10H8O+ 1 144.057 -14.4
  145.0634 C10H9O+ 1 145.0648 -9.46
  146.0699 C10H10O+ 1 146.0726 -18.58
  147.0792 C10H11O+ 1 147.0804 -8.43
  148.0827 C5H12N2O3+ 1 148.0842 -10.6
  149.0227 C11H3N+ 1 149.026 -21.9
  152.1419 C10H18N+ 1 152.1434 -9.4
  155.0838 C12H11+ 1 155.0855 -10.94
  158.0713 C11H10O+ 1 158.0726 -8.03
  159.079 C11H11O+ 1 159.0804 -8.84
  160.0836 C6H12N2O3+ 2 160.0842 -3.9
  161.0945 C11H13O+ 1 161.0961 -9.63
  162.0907 C10H12NO+ 1 162.0913 -4.04
  163.0977 C10H13NO+ 1 163.0992 -8.92
  173.0949 C12H13O+ 1 173.0961 -6.81
  174.0988 C7H14N2O3+ 2 174.0999 -6.29
  178.121 C11H16NO+ 1 178.1226 -9.17
  179.1255 C6H17N3O3+ 1 179.1264 -5.33
  183.1158 C14H15+ 1 183.1168 -5.77
  184.1187 C9H16N2O2+ 1 184.1206 -10.4
  187.1102 C13H15O+ 1 187.1117 -8.25
  213.1268 C15H17O+ 1 213.1274 -2.73
  215.1421 C15H19O+ 1 215.143 -4.3
  216.1458 C10H20N2O3+ 2 216.1468 -5.04
  260.1994 C17H26NO+ 1 260.2009 -5.61
  261.2034 C16[13]CH26NO+ 1 261.2048 -5.39
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  115.0533 2488 12
  117.0686 1264 6
  119.0853 1056 5
  121.0639 201052 999
  122.0671 16840 83
  128.0614 1172 5
  129.068 1332 6
  131.0476 2884 14
  133.0618 2524 12
  135.0792 18144 90
  136.0825 1548 7
  141.0689 2316 11
  144.0549 4824 23
  145.0634 4380 21
  146.0699 1116 5
  147.0792 172808 858
  148.0827 16980 84
  149.0227 1504 7
  152.1419 4200 20
  155.0838 1576 7
  158.0713 6832 33
  159.079 41944 208
  160.0836 5856 29
  161.0945 6348 31
  162.0907 3492 17
  163.0977 5952 29
  173.0949 66884 332
  174.0988 9276 46
  178.121 9380 46
  179.1255 1308 6
  183.1158 4832 24
  184.1187 1112 5
  187.1102 3348 16
  213.1268 1072 5
  215.1421 57844 287
  216.1458 8012 39
  260.1994 6028 29
  261.2034 1612 8
//