MassBank Record: EA105306



 O-desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA105306
RECORD_TITLE: O-desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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 7500 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-b41801091e3c7132fec9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0652 C3H8N+ 1 58.0651 0.76 79.0542 C6H7+ 1 79.0542 -0.72 81.0699 C6H9+ 1 81.0699 0.53 91.0543 C7H7+ 1 91.0542 1.35 105.07 C8H9+ 1 105.0699 1.36 107.0493 C7H7O+ 1 107.0491 1.11 121.0651 C8H9O+ 1 121.0648 2.63 131.0853 C10H11+ 1 131.0855 -1.96 133.0649 C9H9O+ 1 133.0648 0.74 141.0701 C11H9+ 1 141.0699 1.51 145.0648 C10H9O+ 1 145.0648 -0.08 147.0801 C10H11O+ 1 147.0804 -2.53 149.0841 C9H11NO+ 1 149.0835 4.26 159.0807 C11H11O+ 1 159.0804 1.37 163.0993 C10H13NO+ 1 163.0992 0.64 164.1064 C10H14NO+ 1 164.107 -3.72 169.0765 C11H9N2+ 1 169.076 2.93 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 58.0652 2599746.2 999 79.0542 84198.6 32 81.0699 168858.7 64 91.0543 25899.3 9 105.07 109993.8 42 107.0493 1372295.4 527 121.0651 37822.2 14 131.0853 39788.5 15 133.0649 589193.9 226 141.0701 15744.8 6 145.0648 152652.2 58 147.0801 20020 7 149.0841 32152.1 12 159.0807 129929.1 49 163.0993 40679.2 15 164.1064 16826.1 6 169.0765 19047.7 7 //