ACCESSION: MSBNK-Eawag-EA103404
RECORD_TITLE: N-Desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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: C₁₆H₂₅NO₂
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$LINK: CHEMSPIDER 2741972
CH$LINK: COMPTOX DTXSID20881050

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-00xs-0930000000-b436eb1574ad46e65b18
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 1 79.0542 0.67
  81.0699 C6H9+ 1 81.0699 0.16
  91.0543 C7H7+ 1 91.0542 1.24
  93.07 C7H9+ 1 93.0699 0.79
  107.0855 C8H11+ 1 107.0855 -0.25
  121.0648 C8H9O+ 1 121.0648 0.32
  132.0575 C9H8O+ 1 132.057 3.81
  135.0802 C9H11O+ 1 135.0804 -1.79
  138.1276 C9H16N+ 1 138.1277 -0.62
  147.0805 C10H11O+ 1 147.0804 0.06
  159.0805 C11H11O+ 1 159.0804 0.05
  164.1066 C10H14NO+ 1 164.107 -2.14
  173.0959 C12H13O+ 1 173.0961 -1.16
  183.1162 C14H15+ 1 183.1168 -3.53
  215.1431 C15H19O+ 1 215.143 0.22
  246.1848 C16H24NO+ 1 246.1852 -1.91
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  79.0543 61939.9 50
  81.0699 66141 54
  91.0543 58319.6 47
  93.07 66192.4 54
  107.0855 95542.8 78
  121.0648 1222452.2 999
  132.0575 23296.9 19
  135.0802 70459.4 57
  138.1276 56838 46
  147.0805 841159.6 687
  159.0805 228735.4 186
  164.1066 61760.4 50
  173.0959 287047.9 234
  183.1162 17340.4 14
  215.1431 942827.7 770
  246.1848 165044.7 134
//