MassBank Record: ET190103



 VEN_264.1959_10.8; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
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ACCESSION: ET190103
RECORD_TITLE: VEN_264.1959_10.8; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+
DATE: 2016.03.17 (Created 2015.09.25, modified 2016.02.03)
AUTHORS: R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Gulde, Meier, Schymanski, Kohler, Helbling, Derrer, Rentsch & Fenner; ES&T 2016 50(6):2908-2920. DOI: 10.1021/acs.est.5b05186. Systematic Exploration of Biotransformation Reactions of Amine-containing Micropollutants in Activated Sludge
COMMENT: CONFIDENCE Transformation product with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1901

CH$NAME: VEN_264.1959_10.8 CH$NAME: O-Desmethylvenlafaxine CH$NAME: 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol CH$COMPOUND_CLASS: N/A; Environmental Reference Standard CH$FORMULA: C16H25NO2 CH$EXACT_MASS: 263.1885 CH$SMILES: CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1 CH$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: CHEBI 83527 CH$LINK: KEGG D07793 CH$LINK: PUBCHEM CID:125017 CH$LINK: INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 111300
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, Waters with guard column AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 264.1958 MS$FOCUSED_ION: PRECURSOR_M/Z 264.1958 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.99.7
PK$SPLASH: splash10-0a4i-9400000000-5411c26ee28734211eb5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0545 C5H7+ 1 67.0542 3.33 69.07 C5H9+ 1 69.0699 2.22 77.0386 C6H5+ 1 77.0386 0.3 79.0543 C6H7+ 1 79.0542 0.93 81.0699 C6H9+ 1 81.0699 0.41 91.0542 C7H7+ 1 91.0542 -0.18 93.0698 C7H9+ 1 93.0699 -0.39 95.0491 C6H7O+ 1 95.0491 -0.43 103.0542 C8H7+ 1 103.0542 -0.36 105.0447 C6H5N2+ 1 105.0447 -0.42 105.0699 C8H9+ 1 105.0699 -0.25 107.0491 C7H7O+ 1 107.0491 -0.29 115.0541 C9H7+ 1 115.0542 -1.1 117.0697 C9H9+ 1 117.0699 -1.17 119.0493 C8H7O+ 1 119.0491 1 121.0648 C8H9O+ 1 121.0648 0.15 131.0492 C9H7O+ 1 131.0491 0.75 131.0857 C10H11+ 1 131.0855 1.4 133.0647 C9H9O+ 1 133.0648 -0.54 141.0697 C11H9+ 1 141.0699 -1.25 144.0569 C10H8O+ 1 144.057 -0.18 145.0648 C10H9O+ 1 145.0648 -0.08 147.0809 C10H11O+ 1 147.0804 3.05 149.0837 C9H11NO+ 1 149.0835 1.44 155.0601 C10H7N2+ 1 155.0604 -1.84 157.065 C11H9O+ 1 157.0648 1.52 159.0805 C11H11O+ 1 159.0804 0.62 163.0989 C10H13NO+ 1 163.0992 -1.69 169.0754 C11H9N2+ 1 169.076 -3.58 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 58.0655 30428184 999 67.0545 221657 7 69.07 169796.2 5 77.0386 237915.7 7 79.0543 2480036.8 81 81.0699 1222000 40 91.0542 713849.5 23 93.0698 104923.2 3 95.0491 1858176 61 103.0542 438439.6 14 105.0447 451906.4 14 105.0699 2626306.5 86 107.0491 11133093 365 115.0541 455066.5 14 117.0697 202861.4 6 119.0493 30540.6 1 121.0648 288557.3 9 131.0492 255083 8 131.0857 203382.1 6 133.0647 1828618.4 60 141.0697 245203.2 8 144.0569 557620.6 18 145.0648 675601 22 147.0809 45182.4 1 149.0837 167466.7 5 155.0601 99294.9 3 157.065 33055.2 1 159.0805 334438.5 10 163.0989 33142.9 1 169.0754 42772.5 1 //