ACCESSION: EA103410
RECORD_TITLE: N-Desmethylvenlafaxine; LC-ESI-ITFT; MS2; 45%; 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 45 % (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)}
  79.0543 1 C6H7+ 79.0542 1.31
  81.07 1 C6H9+ 81.0699 1.64
  91.0542 1 C7H7+ 91.0542 -0.29
  93.0699 1 C7H9+ 93.0699 0.57
  107.0854 1 C8H11+ 107.0855 -0.81
  121.0648 1 C8H9O+ 121.0648 0.24
  132.0566 1 C9H8O+ 132.057 -2.85
  135.0803 1 C9H11O+ 135.0804 -0.82
  138.1278 1 C9H16N+ 138.1277 0.32
  147.0804 1 C10H11O+ 147.0804 -0.08
  159.0804 1 C11H11O+ 159.0804 -0.26
  161.0961 1 C11H13O+ 161.0961 -0.13
  164.1073 1 C10H14NO+ 164.107 1.89
  173.0961 1 C12H13O+ 173.0961 -0.12
  183.1163 1 C14H15+ 183.1168 -2.71
  187.1122 1 C13H15O+ 187.1117 2.56
  215.143 1 C15H19O+ 215.143 0.04
  246.1851 1 C16H24NO+ 246.1852 -0.45
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  79.0543 38889.8 47
  81.07 19087.8 23
  91.0542 32509.7 39
  93.0699 33085.2 40
  107.0854 43621.9 53
  121.0648 814851.6 999
  132.0566 25388 31
  135.0803 53202.3 65
  138.1278 37014.3 45
  147.0804 579705.7 710
  159.0804 155817.4 191
  161.0961 13178.3 16
  164.1073 33003 40
  173.0961 221781.5 271
  183.1163 18063.5 22
  187.1122 17868.6 21
  215.143 645793.8 791
  246.1851 120003.9 147
