MassBank Record: EA105311



 O-desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA105311
RECORD_TITLE: O-desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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 //