ACCESSION: EA103406
RECORD_TITLE: N-Desmethylvenlafaxine; LC-ESI-ITFT; MS2; 75%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 1034
CH$NAME: N-Desmethylvenlafaxine
CH$NAME: 1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]-1-cyclohexanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H25N1O2
CH$EXACT_MASS: 263.1885
CH$SMILES: CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
CH$IUPAC: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
CH$LINK: CAS 149289-30-5
CH$LINK: PUBCHEM CID:3501942
CH$LINK: INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2741972
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 264.1967
MS$FOCUSED_ION: PRECURSOR_M/Z 264.1958
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  67.0543 1 C5H7+ 67.0542 1.69
  69.0701 1 C5H9+ 69.0699 3.96
  77.0383 1 C6H5+ 77.0386 -3.2
  79.0543 1 C6H7+ 79.0542 0.42
  81.0699 1 C6H9+ 81.0699 -0.21
  91.0543 1 C7H7+ 91.0542 0.59
  93.07 1 C7H9+ 93.0699 1.22
  105.0695 1 C8H9+ 105.0699 -3.2
  107.0857 1 C8H11+ 107.0855 1.52
  115.0538 1 C9H7+ 115.0542 -3.88
  117.0697 1 C9H9+ 117.0699 -1.25
  119.0606 1 C7H7N2+ 119.0604 2.31
  119.0856 1 C9H11+ 119.0855 0.53
  121.0649 1 C8H9O+ 121.0648 0.73
  132.057 1 C9H8O+ 132.057 0.56
  135.0804 1 C9H11O+ 135.0804 -0.38
  145.0647 1 C10H9O+ 145.0648 -0.42
  147.0805 1 C10H11O+ 147.0804 0.33
  149.0839 1 C9H11NO+ 149.0835 2.38
  155.0853 1 C12H11+ 155.0855 -1.27
  158.0725 1 C11H10O+ 158.0726 -0.61
  159.0806 1 C11H11O+ 159.0804 1.12
  161.0967 1 C11H13O+ 161.0961 3.96
  173.0962 1 C12H13O+ 173.0961 0.8
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  67.0543 23398.4 14
  69.0701 22636.8 13
  77.0383 29255.8 17
  79.0543 90444.8 55
  81.0699 137221 84
  91.0543 356201.7 219
  93.07 52362.9 32
  105.0695 20060 12
  107.0857 37555.9 23
  115.0538 20822.1 12
  117.0697 53647 32
  119.0606 23550.1 14
  119.0856 31354.2 19
  121.0649 1624801.7 999
  132.057 98835.2 60
  135.0804 109225.4 67
  145.0647 31651.9 19
  147.0805 634292.6 389
  149.0839 50581 31
  155.0853 16652 10
  158.0725 95019.4 58
  159.0806 149526.9 91
  161.0967 20957.9 12
  173.0962 172099.3 105
