ACCESSION: EA103411
RECORD_TITLE: N-Desmethylvenlafaxine; LC-ESI-ITFT; MS2; 60%; R=15000; [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 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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)}
  67.0541 1 C5H7+ 67.0542 -2.34
  69.0699 1 C5H9+ 69.0699 0.48
  79.0542 1 C6H7+ 79.0542 -0.08
  81.0699 1 C6H9+ 81.0699 0.16
  91.0542 1 C7H7+ 91.0542 -0.07
  93.0699 1 C7H9+ 93.0699 -0.18
  107.049 1 C7H7O+ 107.0491 -1.51
  107.0854 1 C8H11+ 107.0855 -0.9
  121.0648 1 C8H9O+ 121.0648 -0.01
  132.0569 1 C9H8O+ 132.057 -0.8
  135.0803 1 C9H11O+ 135.0804 -0.75
  141.0699 1 C11H9+ 141.0699 0.31
  144.0564 1 C10H8O+ 144.057 -4.14
  145.0649 1 C10H9O+ 145.0648 1.02
  147.0804 1 C10H11O+ 147.0804 -0.35
  149.0838 1 C9H11NO+ 149.0835 1.91
  158.0726 1 C11H10O+ 158.0726 -0.04
  159.0803 1 C11H11O+ 159.0804 -0.7
  161.096 1 C11H13O+ 161.0961 -0.26
  163.0989 1 C10H13NO+ 163.0992 -1.81
  164.1069 1 C10H14NO+ 164.107 -0.55
  173.096 1 C12H13O+ 173.0961 -0.41
  183.1169 1 C14H15+ 183.1168 0.45
  187.1126 1 C13H15O+ 187.1117 4.43
  215.1431 1 C15H19O+ 215.143 0.09
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  67.0541 7011.5 6
  69.0699 16365.7 16
  79.0542 61295.4 60
  81.0699 61643.7 60
  91.0542 88193.2 87
  93.0699 43143.1 42
  107.049 9061.7 8
  107.0854 34256.6 33
  121.0648 1009875.5 999
  132.0569 34836.9 34
  135.0803 76153.9 75
  141.0699 6900 6
  144.0564 8859.9 8
  145.0649 16375.2 16
  147.0804 623895.6 617
  149.0838 22290.7 22
  158.0726 25899 25
  159.0803 140247.8 138
  161.096 17632.5 17
  163.0989 23509.1 23
  164.1069 41946.3 41
  173.096 205843.7 203
  183.1169 22240.1 22
  187.1126 11436.5 11
  215.1431 68308.5 67
