MassBank Record: AU201603

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N,N-Didesvenlafaxine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU201603
RECORD_TITLE: N,N-Didesvenlafaxine; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 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$FOCUSED_ION: BASE_PEAK 250.1799
MS$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$SPLASH: splash10-00dj-0900000000-056497a98b4a8201411a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0536 C9H7+ 1 115.0542 -5.36
  117.0699 C9H9+ 1 117.0699 0.61
  119.0855 C9H11+ 1 119.0855 -0.49
  121.0639 C8H9O+ 1 121.0648 -7.22
  122.0668 C7[13]CH9O+ 1 122.0682 -11.47
  128.061 C10H8+ 1 128.0621 -7.94
  131.0481 C9H7O+ 1 131.0491 -7.8
  132.0554 C9H8O+ 1 132.057 -11.79
  133.0629 C9H9O+ 1 133.0648 -14.22
  135.0793 C9H11O+ 1 135.0804 -8.43
  141.0686 C11H9+ 1 141.0699 -9.04
  144.0564 C10H8O+ 1 144.057 -4.06
  145.0633 C10H9O+ 1 145.0648 -10.41
  146.0719 C10H10O+ 1 146.0726 -4.86
  147.0792 C10H11O+ 1 147.0804 -8.11
  148.0828 C9[13]CH11O+ 1 148.0838 -6.75
  149.0962 C10H13O+ 1 149.0961 0.7
  150.0907 C9H12NO+ 1 150.0913 -3.93
  158.0709 C11H10O+ 1 158.0726 -11.04
  159.0792 C11H11O+ 1 159.0804 -7.51
  160.0845 C10[13]CH11O+ 1 160.0838 4.37
  161.0956 C11H13O+ 1 161.0961 -3.08
  168.0924 C13H12+ 1 168.0934 -5.92
  172.0877 C12H12O+ 1 172.0883 -3.54
  173.0948 C12H13O+ 1 173.0961 -7.59
  174.0997 C11[13]CH13O+ 1 174.0995 1.15
  183.1152 C14H15+ 1 183.1168 -9.15
  187.1124 C13H15O+ 1 187.1117 3.79
  201.1252 C14H17O+ 1 201.1274 -11.04
  213.1258 C15H17O+ 1 213.1274 -7.63
  215.1419 C15H19O+ 1 215.143 -5.36
  216.1454 C14[13]CH19O+ 1 216.1464 -4.63
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  115.0536 592 23
  117.0699 548 21
  119.0855 300 11
  121.0639 24680 973
  122.0668 2968 117
  128.061 508 20
  131.0481 856 33
  132.0554 2084 82
  133.0629 620 24
  135.0793 3256 128
  141.0686 772 30
  144.0564 1220 48
  145.0633 888 35
  146.0719 328 12
  147.0792 25328 999
  148.0828 2968 117
  149.0962 364 14
  150.0907 740 29
  158.0709 2180 85
  159.0792 6912 272
  160.0845 940 37
  161.0956 1600 63
  168.0924 452 17
  172.0877 348 13
  173.0948 11140 439
  174.0997 1960 77
  183.1152 760 29
  187.1124 840 33
  201.1252 372 14
  213.1258 340 13
  215.1419 4300 169
  216.1454 972 38
//