MassBank Record: AU201603

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N,N-Didesvenlafaxine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU201603
RECORD_TITLE: N,N-Didesvenlafaxine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.03
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 2016

CH$NAME: N,N-Didesvenlafaxine CH$NAME: Dinorvenlafaxine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H23NO2 CH$EXACT_MASS: 249.1728790 CH$SMILES: COC1=CC=C(C=C1)C(CN)C1(O)CCCCC1 CH$IUPAC: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 CH$LINK: CAS 93413-77-5 CH$LINK: CHEBI 83446 CH$LINK: PUBCHEM CID:9795857 CH$LINK: INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 7971623 CH$LINK: COMPTOX DTXSID50891440
AC$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 250.1799 MS$FOCUSED_ION: PRECURSOR_M/Z 250.1802 MS$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-0900000000-056497a98b4a8201411a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0536 C9H7+ 1 115.0542 -5.36 117.0699 C9H9+ 1 117.0699 0.61 119.0855 C9H11+ 1 119.0855 -0.49 121.0639 C8H9O+ 1 121.0648 -7.22 122.0668 C7[13]CH9O+ 1 122.0682 -11.47 128.061 C10H8+ 1 128.0621 -7.94 131.0481 C9H7O+ 1 131.0491 -7.8 132.0554 C9H8O+ 1 132.057 -11.79 133.0629 C9H9O+ 1 133.0648 -14.22 135.0793 C9H11O+ 1 135.0804 -8.43 141.0686 C11H9+ 1 141.0699 -9.04 144.0564 C10H8O+ 1 144.057 -4.06 145.0633 C10H9O+ 1 145.0648 -10.41 146.0719 C10H10O+ 1 146.0726 -4.86 147.0792 C10H11O+ 1 147.0804 -8.11 148.0828 C9[13]CH11O+ 1 148.0838 -6.75 149.0962 C10H13O+ 1 149.0961 0.7 150.0907 C9H12NO+ 1 150.0913 -3.93 158.0709 C11H10O+ 1 158.0726 -11.04 159.0792 C11H11O+ 1 159.0804 -7.51 160.0845 C10[13]CH11O+ 1 160.0838 4.37 161.0956 C11H13O+ 1 161.0961 -3.08 168.0924 C13H12+ 1 168.0934 -5.92 172.0877 C12H12O+ 1 172.0883 -3.54 173.0948 C12H13O+ 1 173.0961 -7.59 174.0997 C11[13]CH13O+ 1 174.0995 1.15 183.1152 C14H15+ 1 183.1168 -9.15 187.1124 C13H15O+ 1 187.1117 3.79 201.1252 C14H17O+ 1 201.1274 -11.04 213.1258 C15H17O+ 1 213.1274 -7.63 215.1419 C15H19O+ 1 215.143 -5.36 216.1454 C14[13]CH19O+ 1 216.1464 -4.63 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 115.0536 592 23 117.0699 548 21 119.0855 300 11 121.0639 24680 973 122.0668 2968 117 128.061 508 20 131.0481 856 33 132.0554 2084 82 133.0629 620 24 135.0793 3256 128 141.0686 772 30 144.0564 1220 48 145.0633 888 35 146.0719 328 12 147.0792 25328 999 148.0828 2968 117 149.0962 364 14 150.0907 740 29 158.0709 2180 85 159.0792 6912 272 160.0845 940 37 161.0956 1600 63 168.0924 452 17 172.0877 348 13 173.0948 11140 439 174.0997 1960 77 183.1152 760 29 187.1124 840 33 201.1252 372 14 213.1258 340 13 215.1419 4300 169 216.1454 972 38 //