MassBank Record: AU201605

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N,N-Didesvenlafaxine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU201605
RECORD_TITLE: N,N-Didesvenlafaxine; LC-ESI-QTOF; MS2; CE: 50 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.3 min AC$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 250.1797 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: splash10-00e9-0900000000-cecda80d3f3b3e3b1ce3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0535 C9H7+ 1 115.0542 -6.19 116.0596 C4H8N2O2+ 1 116.058 13.13 117.0696 C9H9+ 1 117.0699 -2.17 118.0639 C8H8N+ 1 118.0651 -10.56 119.0842 C9H11+ 1 119.0855 -11.01 121.0638 C8H9O+ 1 121.0648 -8.6 122.0677 C7[13]CH9O+ 1 122.0682 -4.1 127.0541 C10H7+ 1 127.0542 -0.91 128.0611 C10H8+ 1 128.0621 -7.61 129.0696 C10H9+ 1 129.0699 -2.52 130.0731 C5H10N2O2+ 1 130.0737 -4.14 131.0478 C9H7O+ 1 131.0491 -10 132.0558 C9H8O+ 1 132.057 -8.73 133.0626 C9H9O+ 1 133.0648 -16.67 135.0794 C9H11O+ 1 135.0804 -7.59 141.0698 C11H9+ 1 141.0699 -0.23 142.0752 C11H10+ 1 142.0777 -17.49 143.0487 C10H7O+ 1 143.0491 -3 144.0561 C10H8O+ 1 144.057 -5.74 145.0635 C10H9O+ 1 145.0648 -9.08 146.0704 C10H10O+ 1 146.0726 -15.44 147.0793 C10H11O+ 1 147.0804 -8.06 153.0701 C12H9+ 1 153.0699 1.45 155.0577 C7H9NO3+ 2 155.0577 0.23 157.065 C11H9O+ 1 157.0648 1.57 158.0711 C11H10O+ 1 158.0726 -9.49 159.0783 C11H11O+ 1 159.0804 -13.74 171.0798 C12H11O+ 1 171.0804 -3.79 173.0945 C12H13O+ 1 173.0961 -9 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 115.0535 3360 365 116.0596 648 70 117.0696 636 69 118.0639 328 35 119.0842 400 43 121.0638 9184 999 122.0677 1080 117 127.0541 300 32 128.0611 1692 184 129.0696 776 84 130.0731 568 61 131.0478 2292 249 132.0558 2704 294 133.0626 656 71 135.0794 540 58 141.0698 1096 119 142.0752 364 39 143.0487 668 72 144.0561 1632 177 145.0635 1404 152 146.0704 364 39 147.0793 2112 229 153.0701 408 44 155.0577 524 56 157.065 376 40 158.0711 2332 253 159.0783 1168 127 171.0798 620 67 173.0945 604 65 //