MassBank Record: AU150203

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Venlafaxine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: 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 //