MassBank Record: AU201704

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N,O-Didesvenlafaxine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU201704
RECORD_TITLE: N,O-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 2017

CH$NAME: N,O-Didesvenlafaxine CH$NAME: 4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H23NO2 CH$EXACT_MASS: 249.1728790 CH$SMILES: CNCC(C1=CC=C(O)C=C1)C1(O)CCCCC1 CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 CH$LINK: CAS 135308-74-6 CH$LINK: CHEBI 83529 CH$LINK: PUBCHEM CID:3451347 CH$LINK: INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2693701 CH$LINK: COMPTOX DTXSID10891441
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.8 min AC$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 250.1798 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: splash10-001i-0900000000-71e0dd0536493974cab3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0541 C9H7+ 1 115.0542 -1.48 116.0587 C4H8N2O2+ 1 116.058 5.95 117.0689 C9H9+ 1 117.0699 -8.57 121.0639 C8H9O+ 1 121.0648 -7.55 127.0542 C10H7+ 1 127.0542 0.07 128.06 C10H8+ 1 128.0621 -15.69 129.0693 C10H9+ 1 129.0699 -4.6 131.0479 C9H7O+ 1 131.0491 -9.68 131.0846 C10H11+ 1 131.0855 -7.26 132.0532 C4H8N2O3+ 2 132.0529 1.91 133.0639 C9H9O+ 1 133.0648 -6.89 134.0668 C4H10N2O3+ 1 134.0686 -13.72 135.0671 C8H9NO+ 1 135.0679 -5.66 136.0708 C3H10N3O3+ 1 136.0717 -6.5 141.0692 C11H9+ 1 141.0699 -4.48 142.0731 C6H10N2O2+ 1 142.0737 -4.33 144.0556 C10H8O+ 1 144.057 -9.78 145.0633 C10H9O+ 1 145.0648 -10.31 146.0665 C5H10N2O3+ 1 146.0686 -14.12 147.0782 C10H11O+ 1 147.0804 -15.35 148.0739 C9H10NO+ 1 148.0757 -12.1 149.0825 C9H11NO+ 1 149.0835 -6.49 150.09 C9H12NO+ 1 150.0913 -8.67 155.0588 C7H9NO3+ 2 155.0577 7.12 158.071 C11H10O+ 1 158.0726 -10.16 159.0788 C11H11O+ 1 159.0804 -10.41 160.0833 C6H12N2O3+ 1 160.0842 -5.81 169.0744 C8H11NO3+ 2 169.0733 6.09 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 115.0541 1752 88 116.0587 488 24 117.0689 408 20 121.0639 1304 65 127.0542 572 28 128.06 316 15 129.0693 436 21 131.0479 2080 104 131.0846 2340 117 132.0532 408 20 133.0639 19884 999 134.0668 1812 91 135.0671 2924 146 136.0708 460 23 141.0692 2288 114 142.0731 328 16 144.0556 3768 189 145.0633 6060 304 146.0665 552 27 147.0782 1252 62 148.0739 332 16 149.0825 1468 73 150.09 1164 58 155.0588 1080 54 158.071 468 23 159.0788 6364 319 160.0833 948 47 169.0744 1156 58 //