ACCESSION: MSBNK-Eawag-EA105311
RECORD_TITLE: O-desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 60%; 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 1053

CH$NAME: O-desmethylvenlafaxine
CH$NAME: Desvenlafaxine
CH$NAME: 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₅NO₂
CH$EXACT_MASS: 263.1885
CH$SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
CH$LINK: CAS 93413-62-8
CH$LINK: PUBCHEM CID:125017
CH$LINK: INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 111300
CH$LINK: COMPTOX DTXSID40869118

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 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 4.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 264.1971
MS$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$SPLASH: splash10-0a4i-9600000000-8ea073e198c8a9a9a528
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 0.76
  67.0542 C5H7+ 1 67.0542 -0.4
  69.0697 C5H9+ 1 69.0699 -2.56
  79.0543 C6H7+ 1 79.0542 0.8
  81.07 C6H9+ 1 81.0699 1.03
  99.0804 C6H11O+ 1 99.0804 -0.42
  105.0699 C8H9+ 1 105.0699 -0.25
  107.0492 C7H7O+ 1 107.0491 0.74
  119.049 C8H7O+ 1 119.0491 -1.19
  121.0648 C8H9O+ 1 121.0648 0.32
  133.0649 C9H9O+ 1 133.0648 0.44
  145.0648 C10H9O+ 1 145.0648 -0.22
  147.0806 C10H11O+ 1 147.0804 1.15
  159.0804 C11H11O+ 1 159.0804 -0.01
  163.0992 C10H13NO+ 1 163.0992 0.03
  164.1067 C10H14NO+ 1 164.107 -1.71
  201.1274 C14H17O+ 1 201.1274 0.14
  246.1859 C16H24NO+ 1 246.1852 2.72
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  58.0652 2062098.1 999
  67.0542 10600.9 5
  69.0697 11298.4 5
  79.0543 29573.3 14
  81.07 55086 26
  99.0804 13084.7 6
  105.0699 14204.7 6
  107.0492 765666.5 370
  119.049 13861 6
  121.0648 37109.6 17
  133.0649 459860.8 222
  145.0648 119396 57
  147.0806 15242.1 7
  159.0804 174320.7 84
  163.0992 19229.3 9
  164.1067 19216.9 9
  201.1274 51911.7 25
  246.1859 19129.1 9
//