MassBank Record: AU201701

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N,O-Didesvenlafaxine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU201701
RECORD_TITLE: N,O-Didesvenlafaxine; LC-ESI-QTOF; MS2; CE: 10 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 10 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 250.18 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: splash10-0udi-0090000000-18b0ff9f4effb427c850 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 201.1264 C14H17O+ 1 201.1274 -5.06 202.1309 C13[13]CH17O+ 1 202.1308 0.49 232.1693 C15H22NO+ 1 232.1696 -1.12 233.1722 C14[13]CH22NO+ 1 233.1729 -3 234.1774 C13[13]C2H22NO+ 1 234.1758 6.83 250.1801 C15H24NO2+ 1 250.1802 -0.26 251.1824 C14[13]CH24NO2+ 1 251.1834 -3.98 252.1859 C13[13]C2H24NO2+ 1 252.1862 -1.19 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 201.1264 7912 33 202.1309 1220 5 232.1693 120820 511 233.1722 14388 60 234.1774 1284 5 250.1801 236028 999 251.1824 28972 123 252.1859 2612 11 //