MassBank Record: AU201702

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N,O-Didesvenlafaxine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU201702
RECORD_TITLE: N,O-Didesvenlafaxine; LC-ESI-QTOF; MS2; CE: 20 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 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 250.1796 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: splash10-0f89-0690000000-76320180caa85165ea30 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0473 C8H7O+ 1 119.0491 -15.82 121.0643 C8H9O+ 1 121.0648 -4.25 131.0478 C9H7O+ 1 131.0491 -10.08 133.0637 C9H9O+ 1 133.0648 -8.58 134.0678 C8[13]CH9O+ 1 134.0682 -2.98 135.0675 C8H9NO+ 1 135.0679 -2.45 138.1272 C9H16N+ 1 138.1277 -3.48 145.0636 C10H9O+ 1 145.0648 -8.43 146.0671 C5H10N2O3+ 1 146.0686 -10.39 147.0771 C5H11N2O3+ 2 147.0764 4.36 150.0896 C9H12NO+ 1 150.0913 -11.78 159.0789 C11H11O+ 1 159.0804 -9.44 160.0837 C6H12N2O3+ 1 160.0842 -3.61 173.0958 C12H13O+ 1 173.0961 -1.54 183.1155 C14H15+ 1 183.1168 -7.33 201.1264 C14H17O+ 1 201.1274 -5.17 202.1301 C13[13]CH17O+ 1 202.1308 -3.46 203.1321 C12[13]C2H17O+ 1 203.1338 -8.37 232.1687 C15H22NO+ 1 232.1696 -3.76 233.1722 C14[13]CH22NO+ 1 233.1729 -3 234.1782 C13[13]C2H22NO+ 1 234.1758 10.25 250.1794 C15H24NO2+ 1 250.1802 -3.06 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 119.0473 360 11 121.0643 628 19 131.0478 524 16 133.0637 21152 655 134.0678 1628 50 135.0675 464 14 138.1272 624 19 145.0636 5816 180 146.0671 712 22 147.0771 452 13 150.0896 2336 72 159.0789 7264 224 160.0837 948 29 173.0958 1572 48 183.1155 300 9 201.1264 32256 999 202.1301 4784 148 203.1321 324 10 232.1687 18024 558 233.1722 3244 100 234.1782 332 10 250.1794 4760 147 //