MassBank Record: AU201705

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N,O-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: AU201705
RECORD_TITLE: N,O-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 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$EXACT_MASS: 249.172878999999994675818015821278095245361328125
CH$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: CHEMSPIDER 2693701
CH$LINK: COMPTOX DTXSID10891441
CH$LINK: INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3451347

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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$FOCUSED_ION: BASE_PEAK 250.1798
MS$FOCUSED_ION: PRECURSOR_M/Z 250.1802
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-001l-0900000000-128aee8e6952b29a0c04
PK$ANNOTATION: 115.0534 C9H7+ 1 115.0542 -6.84
  116.0606 C9H8+ 1 116.0621 -12.68
  117.0683 C9H9+ 1 117.0699 -13.82
  120.0428 C7H6NO+ 1 120.0444 -13.07
  121.0638 C8H9O+ 1 121.0648 -8.02
  127.0533 C10H7+ 1 127.0542 -7.03
  128.0603 C10H8+ 1 128.0621 -13.73
  129.0679 C10H9+ 1 129.0699 -15.31
  131.0485 C9H7O+ 1 131.0491 -5.22
  131.0843 C10H11+ 1 131.0855 -9.51
  132.0557 C9H8O+ 1 132.057 -9.89
  133.064 C9H9O+ 1 133.0648 -6.18
  134.0598 C8H8NO+ 1 134.06 -1.55
  135.0664 C8H9NO+ 1 135.0679 -10.78
  141.0692 C11H9+ 1 141.0699 -4.66
  144.0559 C10H8O+ 1 144.057 -7.07
  145.0636 C10H9O+ 1 145.0648 -8.17
  146.0676 C5H10N2O3+ 1 146.0686 -6.94
  147.0787 C10H11O+ 1 147.0804 -11.64
  148.0749 C9H10NO+ 1 148.0757 -5.36
  149.0814 C9H11NO+ 1 149.0835 -14.12
  153.0695 C12H9+ 1 153.0699 -2.38
  155.0601 C10H7N2+ 2 155.0604 -2.03
  157.0637 C11H9O+ 1 157.0648 -7.11
  158.073 C11H10O+ 1 158.0726 2.24
  159.0794 C11H11O+ 1 159.0804 -6.57
  169.0752 C11H9N2+ 2 169.076 -4.73
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  115.0534 3564 473
  116.0606 548 72
  117.0683 600 79
  120.0428 352 46
  121.0638 856 113
  127.0533 1252 166
  128.0603 988 131
  129.0679 568 75
  131.0485 2276 302
  131.0843 964 128
  132.0557 1060 140
  133.064 7512 999
  134.0598 1140 151
  135.0664 2216 294
  141.0692 2260 300
  144.0559 3892 517
  145.0636 3072 408
  146.0676 400 53
  147.0787 432 57
  148.0749 332 44
  149.0814 484 64
  153.0695 344 45
  155.0601 1132 150
  157.0637 616 81
  158.073 520 69
  159.0794 1356 180
  169.0752 584 77
//