ACCESSION: MSBNK-Athens_Univ-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
//