MassBank Record: EA105312



 O-desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA105312
RECORD_TITLE: O-desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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-9800000000-f8db755a9bb1f788394e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0652 C3H8N+ 1 58.0651 0.59 67.0542 C5H7+ 1 67.0542 -0.4 77.0383 C6H5+ 1 77.0386 -3.98 79.0542 C6H7+ 1 79.0542 -0.21 81.0699 C6H9+ 1 81.0699 0.29 91.0543 C7H7+ 1 91.0542 1.03 99.0805 C6H11O+ 1 99.0804 0.39 105.0699 C8H9+ 1 105.0699 -0.16 107.0492 C7H7O+ 1 107.0491 0.64 121.0649 C8H9O+ 1 121.0648 0.48 131.049 C9H7O+ 1 131.0491 -0.7 131.0859 C10H11+ 1 131.0855 2.77 133.0648 C9H9O+ 1 133.0648 0.29 144.0569 C10H8O+ 1 144.057 -0.18 145.0648 C10H9O+ 1 145.0648 -0.01 147.0807 C10H11O+ 1 147.0804 2.1 149.0835 C9H11NO+ 1 149.0835 0.1 159.0805 C11H11O+ 1 159.0804 0.43 163.0994 C10H13NO+ 1 163.0992 1.38 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 58.0652 1589024.3 999 67.0542 10590.2 6 77.0383 8524.3 5 79.0542 60507.9 38 81.0699 108773.9 68 91.0543 17401.9 10 99.0805 10732.7 6 105.0699 70469.2 44 107.0492 879499.7 552 121.0649 38077.1 23 131.049 9901.5 6 131.0859 12824.2 8 133.0648 375954.5 236 144.0569 18881.1 11 145.0648 76752.3 48 147.0807 9514.9 5 149.0835 17770.3 11 159.0805 107245.9 67 163.0994 15963.3 10 //