MassBank Record: AU202103

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O-Desvenlafaxine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU202103
RECORD_TITLE: O-Desvenlafaxine; LC-ESI-QTOF; MS2; CE: 30 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 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 264.1957 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: splash10-001i-0910000000-03ecfc411d730c35b892 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 107.0487 C7H7O+ 1 107.0491 -3.76 115.0539 C9H7+ 1 115.0542 -2.47 117.0696 C9H9+ 1 117.0699 -2.2 119.0483 C8H7O+ 1 119.0491 -7.34 121.0645 C8H9O+ 1 121.0648 -2.62 127.0522 C10H7+ 1 127.0542 -15.79 131.0481 C9H7O+ 1 131.0491 -8.12 131.0845 C10H11+ 1 131.0855 -8.18 133.064 C9H9O+ 1 133.0648 -6.3 134.0673 C8[13]CH9O+ 1 134.0682 -6.71 135.0698 C8H9NO+ 1 135.0679 13.95 141.0681 C11H9+ 1 141.0699 -12.7 144.0556 C10H8O+ 1 144.057 -9.63 145.0637 C10H9O+ 1 145.0648 -7.83 146.0668 C9[13]CH9O+ 1 146.0682 -9.58 147.0795 C10H11O+ 1 147.0804 -6.71 149.0825 C9H11NO+ 1 149.0835 -7 150.0867 C4H12N3O3+ 1 150.0873 -4.03 152.1431 C10H18N+ 1 152.1434 -1.9 155.0585 C7H9NO3+ 2 155.0577 5.1 155.084 C12H11+ 1 155.0855 -10.16 157.0638 C11H9O+ 1 157.0648 -6.55 159.0794 C11H11O+ 1 159.0804 -6.52 160.0827 C10[13]CH11O+ 1 160.0838 -6.87 163.0981 C10H13NO+ 1 163.0992 -6.46 164.1057 C10H14NO+ 1 164.107 -7.9 165.108 C5H15N3O3+ 1 165.1108 -17.07 169.0749 C11H9N2+ 2 169.076 -6.69 173.0951 C12H13O+ 1 173.0961 -5.88 183.1155 C14H15+ 1 183.1168 -7.45 201.1265 C14H17O+ 1 201.1274 -4.5 202.1299 C13[13]CH17O+ 1 202.1308 -4.45 246.1847 C16H24NO+ 1 246.1852 -2.36 247.1879 C15[13]CH24NO+ 1 247.1885 -2.43 264.1939 C16H26NO2+ 1 264.1958 -7.39 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 107.0487 480 6 115.0539 1356 18 117.0696 456 6 119.0483 584 7 121.0645 4252 57 127.0522 628 8 131.0481 3400 45 131.0845 1800 24 133.064 74132 999 134.0673 8084 108 135.0698 560 7 141.0681 1308 17 144.0556 1784 24 145.0637 20976 282 146.0668 2512 33 147.0795 2344 31 149.0825 2872 38 150.0867 616 8 152.1431 1080 14 155.0585 988 13 155.084 480 6 157.0638 496 6 159.0794 30856 415 160.0827 4284 57 163.0981 4372 58 164.1057 5724 77 165.108 696 9 169.0749 712 9 173.0951 2148 28 183.1155 1144 15 201.1265 16804 226 202.1299 2252 30 246.1847 3600 48 247.1879 644 8 264.1939 472 6 //