MassBank Record: AU201605

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N,N-Didesvenlafaxine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

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

ACCESSION: AU201605
RECORD_TITLE: N,N-Didesvenlafaxine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 6.3 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$FOCUSED_ION: BASE_PEAK 250.1797
MS$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$SPLASH: splash10-00e9-0900000000-cecda80d3f3b3e3b1ce3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0535 C9H7+ 1 115.0542 -6.19
  116.0596 C4H8N2O2+ 1 116.058 13.13
  117.0696 C9H9+ 1 117.0699 -2.17
  118.0639 C8H8N+ 1 118.0651 -10.56
  119.0842 C9H11+ 1 119.0855 -11.01
  121.0638 C8H9O+ 1 121.0648 -8.6
  122.0677 C7[13]CH9O+ 1 122.0682 -4.1
  127.0541 C10H7+ 1 127.0542 -0.91
  128.0611 C10H8+ 1 128.0621 -7.61
  129.0696 C10H9+ 1 129.0699 -2.52
  130.0731 C5H10N2O2+ 1 130.0737 -4.14
  131.0478 C9H7O+ 1 131.0491 -10
  132.0558 C9H8O+ 1 132.057 -8.73
  133.0626 C9H9O+ 1 133.0648 -16.67
  135.0794 C9H11O+ 1 135.0804 -7.59
  141.0698 C11H9+ 1 141.0699 -0.23
  142.0752 C11H10+ 1 142.0777 -17.49
  143.0487 C10H7O+ 1 143.0491 -3
  144.0561 C10H8O+ 1 144.057 -5.74
  145.0635 C10H9O+ 1 145.0648 -9.08
  146.0704 C10H10O+ 1 146.0726 -15.44
  147.0793 C10H11O+ 1 147.0804 -8.06
  153.0701 C12H9+ 1 153.0699 1.45
  155.0577 C7H9NO3+ 2 155.0577 0.23
  157.065 C11H9O+ 1 157.0648 1.57
  158.0711 C11H10O+ 1 158.0726 -9.49
  159.0783 C11H11O+ 1 159.0804 -13.74
  171.0798 C12H11O+ 1 171.0804 -3.79
  173.0945 C12H13O+ 1 173.0961 -9
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  115.0535 3360 365
  116.0596 648 70
  117.0696 636 69
  118.0639 328 35
  119.0842 400 43
  121.0638 9184 999
  122.0677 1080 117
  127.0541 300 32
  128.0611 1692 184
  129.0696 776 84
  130.0731 568 61
  131.0478 2292 249
  132.0558 2704 294
  133.0626 656 71
  135.0794 540 58
  141.0698 1096 119
  142.0752 364 39
  143.0487 668 72
  144.0561 1632 177
  145.0635 1404 152
  146.0704 364 39
  147.0793 2112 229
  153.0701 408 44
  155.0577 524 56
  157.065 376 40
  158.0711 2332 253
  159.0783 1168 127
  171.0798 620 67
  173.0945 604 65
//