MassBank Record: ET190101



 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: ET190101
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$SPLASH: splash10-0a4i-9400000000-b6e08db8ef3bea2640a3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0545 C5H7+ 1 67.0542 3.93 69.07 C5H9+ 1 69.0699 2.36 79.0543 C6H7+ 1 79.0542 1.43 81.0699 C6H9+ 1 81.0699 0.53 91.0539 C7H7+ 1 91.0542 -3.81 93.0699 C7H9+ 1 93.0699 -0.29 95.0493 C6H7O+ 1 95.0491 1.67 95.0856 C7H11+ 1 95.0855 0.98 99.0806 C6H11O+ 1 99.0804 2 105.0699 C8H9+ 1 105.0699 0.13 107.0491 C7H7O+ 1 107.0491 -0.29 117.0698 C9H9+ 1 117.0699 -0.57 119.0492 C8H7O+ 1 119.0491 0.49 121.0647 C8H9O+ 1 121.0648 -0.51 131.0492 C9H7O+ 1 131.0491 0.52 131.0855 C10H11+ 1 131.0855 -0.59 133.0647 C9H9O+ 1 133.0648 -0.39 141.0697 C11H9+ 1 141.0699 -0.9 144.0567 C10H8O+ 1 144.057 -2.06 145.0648 C10H9O+ 1 145.0648 -0.28 147.0804 C10H11O+ 1 147.0804 -0.35 149.0835 C9H11NO+ 1 149.0835 0.1 159.0804 C11H11O+ 1 159.0804 -0.07 163.0991 C10H13NO+ 1 163.0992 -0.22 164.1073 C10H14NO+ 1 164.107 1.83 173.0964 C12H13O+ 1 173.0961 1.84 201.1274 C14H17O+ 1 201.1274 0.24 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 58.0655 35716612 999 67.0545 123427.2 3 69.07 375666.8 10 79.0543 584438.9 16 81.0699 945556.4 26 91.0539 146055.9 4 93.0699 118873.8 3 95.0493 170401.1 4 95.0856 94808.5 2 99.0806 86890.5 2 105.0699 528770.1 14 107.0491 8861286 247 117.0698 72319.6 2 119.0492 92347 2 121.0647 453258 12 131.0492 162528.3 4 131.0855 167452.1 4 133.0647 4824774.5 134 141.0697 105438.1 2 144.0567 117220.8 3 145.0648 1135831.4 31 147.0804 111319.4 3 149.0835 152404.5 4 159.0804 1420060.6 39 163.0991 166685.5 4 164.1073 145120.2 4 173.0964 71576.7 2 201.1274 225566.7 6 //