MassBank Record: AU202105

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O-Desvenlafaxine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU202105
RECORD_TITLE: O-Desvenlafaxine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.06
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 2021

CH$NAME: O-Desvenlafaxine CH$NAME: Desvenlafaxine CH$NAME: 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H25NO2 CH$EXACT_MASS: 263.1885290 CH$SMILES: CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1 CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 CH$LINK: CAS 93413-62-8 CH$LINK: CHEBI 83527 CH$LINK: KEGG D07793 CH$LINK: PUBCHEM CID:125017 CH$LINK: INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 111300 CH$LINK: COMPTOX DTXSID40869118
AC$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 264.1959 MS$FOCUSED_ION: PRECURSOR_M/Z 264.1958 MS$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: splash10-001m-0900000000-7515704132219cf15c78 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 107.0502 C7H7O+ 1 107.0491 9.6 115.0539 C9H7+ 1 115.0542 -3.08 116.0608 C9H8+ 1 116.0621 -11.08 117.0694 C9H9+ 1 117.0699 -4.37 120.0561 C8H8O+ 1 120.057 -7.16 121.0638 C8H9O+ 1 121.0648 -7.9 127.0538 C10H7+ 1 127.0542 -3.69 128.0614 C10H8+ 1 128.0621 -4.8 129.0691 C10H9+ 1 129.0699 -5.63 131.0484 C9H7O+ 1 131.0491 -6.02 131.0844 C10H11+ 1 131.0855 -8.77 132.0556 C9H8O+ 1 132.057 -10.48 133.0639 C9H9O+ 1 133.0648 -7 134.0674 C4H10N2O3+ 1 134.0686 -9.16 141.0692 C11H9+ 1 141.0699 -4.85 142.0721 C6H10N2O2+ 1 142.0737 -11.16 144.056 C10H8O+ 1 144.057 -6.39 145.0635 C10H9O+ 1 145.0648 -8.94 146.0677 C5H10N2O3+ 1 146.0686 -6.23 147.0791 C10H11O+ 1 147.0804 -8.87 148.0759 C9H10NO+ 1 148.0757 1.15 149.0822 C9H11NO+ 1 149.0835 -8.77 150.0875 C4H12N3O3+ 1 150.0873 0.96 153.0694 C12H9+ 1 153.0699 -2.95 155.0595 C10H7N2+ 2 155.0604 -5.7 157.063 C11H9O+ 1 157.0648 -11.27 158.0713 C11H10O+ 1 158.0726 -8.48 159.0795 C11H11O+ 1 159.0804 -6.03 160.0843 C6H12N2O3+ 2 160.0842 0.1 162.0908 C10H12NO+ 1 162.0913 -3.53 163.0982 C10H13NO+ 1 163.0992 -5.7 164.1048 C10H14NO+ 1 164.107 -13.26 169.0742 C8H11NO3+ 2 169.0733 5.26 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 107.0502 360 21 115.0539 5352 314 116.0608 1344 78 117.0694 936 54 120.0561 508 29 121.0638 2084 122 127.0538 2700 158 128.0614 736 43 129.0691 1128 66 131.0484 4068 238 131.0844 1896 111 132.0556 1612 94 133.0639 17012 999 134.0674 2148 126 141.0692 3696 217 142.0721 512 30 144.056 7656 449 145.0635 7984 468 146.0677 780 45 147.0791 1056 62 148.0759 636 37 149.0822 3276 192 150.0875 456 26 153.0694 552 32 155.0595 2620 153 157.063 1088 63 158.0713 420 24 159.0795 5148 302 160.0843 804 47 162.0908 424 24 163.0982 624 36 164.1048 488 28 169.0742 1320 77 //