MassBank Record: AU201703

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N,O-Didesvenlafaxine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU201703
RECORD_TITLE: N,O-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 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 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$CHROMATOGRAPHY: RETENTION_TIME 4.8 min AC$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-0900000000-972812599a864da2c2d6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0543 C9H7+ 1 115.0542 0.54 117.0688 C9H9+ 1 117.0699 -8.78 119.0485 C8H7O+ 1 119.0491 -5.53 121.0633 C8H9O+ 1 121.0648 -12.08 122.0667 C3H10N2O3+ 1 122.0686 -15.34 131.0479 C9H7O+ 1 131.0491 -9.11 131.0846 C10H11+ 1 131.0855 -6.82 133.0639 C9H9O+ 1 133.0648 -6.81 134.0673 C4H10N2O3+ 1 134.0686 -9.69 135.067 C8H9NO+ 1 135.0679 -6.18 136.0699 C3H10N3O3+ 1 136.0717 -12.91 138.1271 C9H16N+ 1 138.1277 -4.65 141.0681 C11H9+ 1 141.0699 -12.31 144.0562 C10H8O+ 1 144.057 -5.61 145.0636 C10H9O+ 1 145.0648 -8.37 146.068 C5H10N2O3+ 1 146.0686 -3.94 147.0784 C10H11O+ 1 147.0804 -13.61 148.0747 C9H10NO+ 1 148.0757 -6.36 149.0816 C9H11NO+ 1 149.0835 -12.93 150.0901 C9H12NO+ 1 150.0913 -8.57 155.0588 C7H9NO3+ 2 155.0577 6.94 159.079 C11H11O+ 1 159.0804 -9.05 160.0828 C6H12N2O3+ 1 160.0842 -8.93 169.0753 C11H9N2+ 2 169.076 -4.21 173.0945 C12H13O+ 1 173.0961 -9.18 201.1261 C14H17O+ 1 201.1274 -6.55 202.1301 C9H18N2O3+ 2 202.1312 -5.56 232.168 C15H22NO+ 1 232.1696 -6.66 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 115.0543 736 24 117.0688 304 9 119.0485 508 16 121.0633 2024 66 122.0667 360 11 131.0479 1596 52 131.0846 940 30 133.0639 30460 999 134.0673 2708 88 135.067 1596 52 136.0699 404 13 138.1271 480 15 141.0681 1000 32 144.0562 920 30 145.0636 9424 309 146.068 1500 49 147.0784 1320 43 148.0747 300 9 149.0816 764 25 150.0901 2348 77 155.0588 404 13 159.079 11584 379 160.0828 1604 52 169.0753 500 16 173.0945 948 31 201.1261 3988 130 202.1301 572 18 232.168 688 22 //