ACCESSION: EA103412
RECORD_TITLE: N-Desmethylvenlafaxine; LC-ESI-ITFT; MS2; 75%; 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 75 % (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)}
  69.0697 1 C5H9+ 69.0699 -2.12
  77.0385 1 C6H5+ 77.0386 -0.47
  79.0542 1 C6H7+ 79.0542 -0.21
  81.0699 1 C6H9+ 81.0699 -0.33
  91.0542 1 C7H7+ 91.0542 -0.4
  93.0698 1 C7H9+ 93.0699 -0.39
  105.07 1 C8H9+ 105.0699 0.7
  107.049 1 C7H7O+ 107.0491 -0.85
  107.0856 1 C8H11+ 107.0855 0.96
  115.0541 1 C9H7+ 115.0542 -1.1
  117.0701 1 C9H9+ 117.0699 1.99
  119.0601 1 C7H7N2+ 119.0604 -2.39
  119.0857 1 C9H11+ 119.0855 1.79
  121.0648 1 C8H9O+ 121.0648 -0.09
  132.0569 1 C9H8O+ 132.057 -0.2
  135.0803 1 C9H11O+ 135.0804 -0.97
  144.0568 1 C10H8O+ 144.057 -1.36
  146.0721 1 C10H10O+ 146.0726 -3.81
  147.0804 1 C10H11O+ 147.0804 -0.62
  148.0756 1 C9H10NO+ 148.0757 -0.81
  149.0836 1 C9H11NO+ 149.0835 0.7
  158.0726 1 C11H10O+ 158.0726 0.09
  159.0803 1 C11H11O+ 159.0804 -0.7
  164.1067 1 C10H14NO+ 164.107 -1.89
  173.0959 1 C12H13O+ 173.0961 -1.28
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  69.0697 19145.5 20
  77.0385 12810.3 13
  79.0542 64239.4 67
  81.0699 83679.1 88
  91.0542 210142.2 221
  93.0698 28314.5 29
  105.07 11121.5 11
  107.049 16345.1 17
  107.0856 19907.3 20
  115.0541 24939.5 26
  117.0701 34185.1 36
  119.0601 12351.6 13
  119.0857 15989.4 16
  121.0648 947206.5 999
  132.0569 62831.6 66
  135.0803 56311.1 59
  144.0568 18814.2 19
  146.0721 8741.4 9
  147.0804 363480.2 383
  148.0756 17575.9 18
  149.0836 35922.8 37
  158.0726 60690.2 64
  159.0803 76106.1 80
  164.1067 10755.9 11
  173.0959 105569.6 111
