MassBank Record: EA105310



 O-desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA105310
RECORD_TITLE: O-desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, 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
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 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-9310000000-dac7bd983af34469bc5f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0652 C3H8N+ 1 58.0651 0.42 79.0543 C6H7+ 1 79.0542 1.18 81.0699 C6H9+ 1 81.0699 -0.21 107.0492 C7H7O+ 1 107.0491 0.27 119.0488 C8H7O+ 1 119.0491 -2.53 121.0648 C8H9O+ 1 121.0648 -0.26 133.0648 C9H9O+ 1 133.0648 0.37 145.0647 C10H9O+ 1 145.0648 -0.35 159.0805 C11H11O+ 1 159.0804 0.31 163.0996 C10H13NO+ 1 163.0992 2.85 164.1069 C10H14NO+ 1 164.107 -0.67 173.0959 C12H13O+ 1 173.0961 -0.93 201.1274 C14H17O+ 1 201.1274 0.04 246.1852 C16H24NO+ 1 246.1852 -0.29 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 58.0652 2574447.7 999 79.0543 14758.1 5 81.0699 38180.4 14 107.0492 477963 185 119.0488 9702.8 3 121.0648 25490.2 9 133.0648 342776.2 133 145.0647 73536.2 28 159.0805 137123.2 53 163.0996 11416.7 4 164.1069 19830 7 173.0959 11584.3 4 201.1274 338538.4 131 246.1852 244951.5 95 //