MassBank Record: AU202102



 O-Desvenlafaxine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU202102
RECORD_TITLE: O-Desvenlafaxine; LC-ESI-QTOF; MS2; CE: 20 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 20 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: splash10-0002-0290000000-422a5daa0d4bf51308ef PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 121.0639 C8H9O+ 1 121.0648 -7.28 131.048 C9H7O+ 1 131.0491 -8.86 133.0638 C9H9O+ 1 133.0648 -7.42 134.0673 C8[13]CH9O+ 1 134.0682 -6.71 145.0634 C10H9O+ 1 145.0648 -9.79 146.0668 C9[13]CH9O+ 1 146.0682 -9.58 147.0791 C10H11O+ 1 147.0804 -8.95 152.1427 C10H18N+ 1 152.1434 -4.13 159.079 C11H11O+ 1 159.0804 -9.13 160.0827 C10[13]CH11O+ 1 160.0838 -6.87 163.0984 C10H13NO+ 1 163.0992 -4.72 164.1056 C10H14NO+ 1 164.107 -8.34 173.0943 C12H13O+ 1 173.0961 -10.42 201.1266 C14H17O+ 1 201.1274 -3.8 202.1299 C13[13]CH17O+ 1 202.1308 -4.45 246.1848 C16H24NO+ 1 246.1852 -1.76 247.1879 C15[13]CH24NO+ 1 247.1885 -2.43 248.1903 C14[13]C2H24NO+ 1 248.1915 -4.83 264.1955 C16H26NO2+ 1 264.1958 -1.22 265.1992 C15[13]CH26NO2+ 1 265.1991 0.38 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 121.0639 1848 9 131.048 1128 5 133.0638 46624 239 134.0673 4052 20 145.0634 10828 55 146.0668 1292 6 147.0791 1000 5 152.1427 1456 7 159.079 15492 79 160.0827 2448 12 163.0984 1484 7 164.1056 3704 19 173.0943 3080 15 201.1266 80636 414 202.1299 10080 51 246.1848 194400 999 247.1879 28784 147 248.1903 2520 12 264.1955 77600 398 265.1992 11116 57 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)