MassBank Record: AU201703

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N,O-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: AU201703
RECORD_TITLE: N,O-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$SPLASH: splash10-001i-0900000000-972812599a864da2c2d6
PK$ANNOTATION: 115.0543 C9H7+ 1 115.0542 0.54
  117.0688 C9H9+ 1 117.0699 -8.78
  119.0485 C8H7O+ 1 119.0491 -5.53
  121.0633 C8H9O+ 1 121.0648 -12.08
  122.0667 C3H10N2O3+ 1 122.0686 -15.34
  131.0479 C9H7O+ 1 131.0491 -9.11
  131.0846 C10H11+ 1 131.0855 -6.82
  133.0639 C9H9O+ 1 133.0648 -6.81
  134.0673 C4H10N2O3+ 1 134.0686 -9.69
  135.067 C8H9NO+ 1 135.0679 -6.18
  136.0699 C3H10N3O3+ 1 136.0717 -12.91
  138.1271 C9H16N+ 1 138.1277 -4.65
  141.0681 C11H9+ 1 141.0699 -12.31
  144.0562 C10H8O+ 1 144.057 -5.61
  145.0636 C10H9O+ 1 145.0648 -8.37
  146.068 C5H10N2O3+ 1 146.0686 -3.94
  147.0784 C10H11O+ 1 147.0804 -13.61
  148.0747 C9H10NO+ 1 148.0757 -6.36
  149.0816 C9H11NO+ 1 149.0835 -12.93
  150.0901 C9H12NO+ 1 150.0913 -8.57
  155.0588 C7H9NO3+ 2 155.0577 6.94
  159.079 C11H11O+ 1 159.0804 -9.05
  160.0828 C6H12N2O3+ 1 160.0842 -8.93
  169.0753 C11H9N2+ 2 169.076 -4.21
  173.0945 C12H13O+ 1 173.0961 -9.18
  201.1261 C14H17O+ 1 201.1274 -6.55
  202.1301 C9H18N2O3+ 2 202.1312 -5.56
  232.168 C15H22NO+ 1 232.1696 -6.66
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  115.0543 736 24
  117.0688 304 9
  119.0485 508 16
  121.0633 2024 66
  122.0667 360 11
  131.0479 1596 52
  131.0846 940 30
  133.0639 30460 999
  134.0673 2708 88
  135.067 1596 52
  136.0699 404 13
  138.1271 480 15
  141.0681 1000 32
  144.0562 920 30
  145.0636 9424 309
  146.068 1500 49
  147.0784 1320 43
  148.0747 300 9
  149.0816 764 25
  150.0901 2348 77
  155.0588 404 13
  159.079 11584 379
  160.0828 1604 52
  169.0753 500 16
  173.0945 948 31
  201.1261 3988 130
  202.1301 572 18
  232.168 688 22
//