ACCESSION: MSBNK-Eawag-EA103410
RECORD_TITLE: N-Desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-00xs-0930000000-3697f291e768e2585c7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 1 79.0542 1.31
  81.07 C6H9+ 1 81.0699 1.64
  91.0542 C7H7+ 1 91.0542 -0.29
  93.0699 C7H9+ 1 93.0699 0.57
  107.0854 C8H11+ 1 107.0855 -0.81
  121.0648 C8H9O+ 1 121.0648 0.24
  132.0566 C9H8O+ 1 132.057 -2.85
  135.0803 C9H11O+ 1 135.0804 -0.82
  138.1278 C9H16N+ 1 138.1277 0.32
  147.0804 C10H11O+ 1 147.0804 -0.08
  159.0804 C11H11O+ 1 159.0804 -0.26
  161.0961 C11H13O+ 1 161.0961 -0.13
  164.1073 C10H14NO+ 1 164.107 1.89
  173.0961 C12H13O+ 1 173.0961 -0.12
  183.1163 C14H15+ 1 183.1168 -2.71
  187.1122 C13H15O+ 1 187.1117 2.56
  215.143 C15H19O+ 1 215.143 0.04
  246.1851 C16H24NO+ 1 246.1852 -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
//