MassBank Record: AU201705

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N,O-Didesvenlafaxine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU201705
RECORD_TITLE: N,O-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 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 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$CHROMATOGRAPHY: RETENTION_TIME 4.8 min AC$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: splash10-001l-0900000000-128aee8e6952b29a0c04 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0534 C9H7+ 1 115.0542 -6.84 116.0606 C9H8+ 1 116.0621 -12.68 117.0683 C9H9+ 1 117.0699 -13.82 120.0428 C7H6NO+ 1 120.0444 -13.07 121.0638 C8H9O+ 1 121.0648 -8.02 127.0533 C10H7+ 1 127.0542 -7.03 128.0603 C10H8+ 1 128.0621 -13.73 129.0679 C10H9+ 1 129.0699 -15.31 131.0485 C9H7O+ 1 131.0491 -5.22 131.0843 C10H11+ 1 131.0855 -9.51 132.0557 C9H8O+ 1 132.057 -9.89 133.064 C9H9O+ 1 133.0648 -6.18 134.0598 C8H8NO+ 1 134.06 -1.55 135.0664 C8H9NO+ 1 135.0679 -10.78 141.0692 C11H9+ 1 141.0699 -4.66 144.0559 C10H8O+ 1 144.057 -7.07 145.0636 C10H9O+ 1 145.0648 -8.17 146.0676 C5H10N2O3+ 1 146.0686 -6.94 147.0787 C10H11O+ 1 147.0804 -11.64 148.0749 C9H10NO+ 1 148.0757 -5.36 149.0814 C9H11NO+ 1 149.0835 -14.12 153.0695 C12H9+ 1 153.0699 -2.38 155.0601 C10H7N2+ 2 155.0604 -2.03 157.0637 C11H9O+ 1 157.0648 -7.11 158.073 C11H10O+ 1 158.0726 2.24 159.0794 C11H11O+ 1 159.0804 -6.57 169.0752 C11H9N2+ 2 169.076 -4.73 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 115.0534 3564 473 116.0606 548 72 117.0683 600 79 120.0428 352 46 121.0638 856 113 127.0533 1252 166 128.0603 988 131 129.0679 568 75 131.0485 2276 302 131.0843 964 128 132.0557 1060 140 133.064 7512 999 134.0598 1140 151 135.0664 2216 294 141.0692 2260 300 144.0559 3892 517 145.0636 3072 408 146.0676 400 53 147.0787 432 57 148.0749 332 44 149.0814 484 64 153.0695 344 45 155.0601 1132 150 157.0637 616 81 158.073 520 69 159.0794 1356 180 169.0752 584 77 //