MassBank Record: AU201601

Home Search Record Index Data Privacy Imprint


N,N-Didesvenlafaxine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU201601
RECORD_TITLE: N,N-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 2016

CH$NAME: N,N-Didesvenlafaxine CH$NAME: Dinorvenlafaxine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H23NO2 CH$EXACT_MASS: 249.1728790 CH$SMILES: COC1=CC=C(C=C1)C(CN)C1(O)CCCCC1 CH$IUPAC: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 CH$LINK: CAS 93413-77-5 CH$LINK: CHEBI 83446 CH$LINK: PUBCHEM CID:9795857 CH$LINK: INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 7971623 CH$LINK: COMPTOX DTXSID50891440
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.2 min AC$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: splash10-00lr-0090000000-023c8b953a591b80d04c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 121.0636 C8H9O+ 1 121.0648 -10 124.1099 C8H14N+ 1 124.1121 -17.92 131.0474 C9H7O+ 1 131.0491 -12.93 147.0784 C10H11O+ 1 147.0804 -13.64 159.042 C10H7O2+ 1 159.0441 -12.98 159.0791 C11H11O+ 1 159.0804 -8.4 173.0957 C12H13O+ 1 173.0961 -2.36 201.1262 C14H17O+ 1 201.1274 -5.74 203.1417 C14H19O+ 1 203.143 -6.7 204.1452 C9H20N2O3+ 1 204.1468 -8.27 215.1425 C15H19O+ 1 215.143 -2.7 216.145 C14[13]CH19O+ 1 216.1464 -6.48 217.1482 C13[13]C2H19O+ 1 217.1503 -9.56 232.169 C15H22NO+ 1 232.1696 -2.68 233.1721 C14[13]CH22NO+ 1 233.1729 -3.43 234.176 C13[13]C2H22NO+ 1 234.1758 0.85 250.1795 C15H24NO2+ 1 250.1802 -2.51 251.1826 C14[13]CH24NO2+ 1 251.1834 -3.18 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 121.0636 3140 35 124.1099 628 7 131.0474 472 5 147.0784 1572 17 159.042 1308 14 159.0791 500 5 173.0957 460 5 201.1262 896 10 203.1417 7468 83 204.1452 1132 12 215.1425 80784 901 216.145 11484 128 217.1482 1248 13 232.169 89500 999 233.1721 11888 132 234.176 1048 11 250.1795 29780 332 251.1826 5536 62 //