ACCESSION: MSBNK-Eawag-EA103405
RECORD_TITLE: N-Desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00dj-1900000000-9a0c6f02711fca704371
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 -0.21
  81.0698 C6H9+ 1 81.0699 -0.58
  91.0542 C7H7+ 1 91.0542 -0.62
  93.0696 C7H9+ 1 93.0699 -2.76
  107.0487 C7H7O+ 1 107.0491 -4.03
  107.0853 C8H11+ 1 107.0855 -2.12
  117.0703 C9H9+ 1 117.0699 3.62
  121.0647 C8H9O+ 1 121.0648 -0.42
  132.0568 C9H8O+ 1 132.057 -1.56
  135.0804 C9H11O+ 1 135.0804 -0.38
  147.0804 C10H11O+ 1 147.0804 -0.42
  159.0802 C11H11O+ 1 159.0804 -1.33
  161.0956 C11H13O+ 1 161.0961 -3.11
  164.1073 C10H14NO+ 1 164.107 2.07
  173.096 C12H13O+ 1 173.0961 -0.36
  215.143 C15H19O+ 1 215.143 -0.01
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  79.0542 85552.7 54
  81.0698 117069.3 74
  91.0542 149210.2 94
  93.0696 56917.3 36
  107.0487 19779.6 12
  107.0853 51738.7 32
  117.0703 18450.7 11
  121.0647 1571745.5 999
  132.0568 65916.3 41
  135.0804 113810.3 72
  147.0804 969099.5 615
  159.0802 214506.4 136
  161.0956 41806.3 26
  164.1073 53378.6 33
  173.096 359604.9 228
  215.143 108377.9 68
//