MassBank Record: AU201604

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N,N-Didesvenlafaxine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU201604
RECORD_TITLE: N,N-Didesvenlafaxine; LC-ESI-QTOF; MS2; CE: 40 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.2 min AC$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 250.1801 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: splash10-00di-0900000000-1cc53d5bc77bec9cb233 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0534 C9H7+ 1 115.0542 -7.16 116.0614 C9H8+ 1 116.0621 -5.25 117.0678 C9H9+ 1 117.0699 -17.99 118.0654 C8H8N+ 1 118.0651 2.16 119.0846 C9H11+ 1 119.0855 -7.56 121.0639 C8H9O+ 1 121.0648 -7.27 122.0676 C7[13]CH9O+ 1 122.0682 -4.92 127.0534 C10H7+ 1 127.0542 -6.71 128.0618 C10H8+ 1 128.0621 -1.91 129.0683 C10H9+ 1 129.0699 -11.85 130.0755 C10H10+ 1 130.0777 -16.88 131.0486 C9H7O+ 1 131.0491 -3.96 132.0562 C9H8O+ 1 132.057 -6.16 133.0623 C9H9O+ 1 133.0648 -18.92 135.0667 C8H9NO+ 1 135.0679 -8.89 135.0796 C9H11O+ 1 135.0804 -6.53 141.0683 C11H9+ 1 141.0699 -11.27 142.0762 C11H10+ 1 142.0777 -10.37 143.0839 C11H11+ 1 143.0855 -11.23 144.0558 C10H8O+ 1 144.057 -8.21 145.0639 C10H9O+ 1 145.0648 -5.81 146.0709 C10H10O+ 1 146.0726 -11.49 147.0789 C10H11O+ 1 147.0804 -10.57 148.0831 C9[13]CH11O+ 1 148.0838 -4.73 155.0854 C12H11+ 1 155.0855 -0.72 158.0718 C11H10O+ 1 158.0726 -4.9 159.0788 C11H11O+ 1 159.0804 -10.59 160.0849 C6H12N2O3+ 2 160.0842 4.04 161.095 C11H13O+ 1 161.0961 -6.66 171.0801 C12H11O+ 1 171.0804 -1.78 172.0865 C12H12O+ 1 172.0883 -10.11 173.0945 C12H13O+ 1 173.0961 -9.21 174.1 C7H14N2O3+ 2 174.0999 0.84 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 115.0534 2336 118 116.0614 320 16 117.0678 1016 51 118.0654 344 17 119.0846 660 33 121.0639 19640 999 122.0676 1816 92 127.0534 348 17 128.0618 1500 76 129.0683 1480 75 130.0755 308 15 131.0486 1296 65 132.0562 2512 127 133.0623 692 35 135.0667 388 19 135.0796 1268 64 141.0683 1004 51 142.0762 428 21 143.0839 304 15 144.0558 1960 99 145.0639 1456 74 146.0709 640 32 147.0789 8932 454 148.0831 1012 51 155.0854 344 17 158.0718 3864 196 159.0788 3832 194 160.0849 716 36 161.095 1332 67 171.0801 320 16 172.0865 416 21 173.0945 3336 169 174.1 824 41 //