MassBank Record: ET190102



 VEN_264.1959_10.8; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET190102
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$SPLASH: splash10-0a4i-9500000000-6ece9a9beebd1cd99bfd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0545 C5H7+ 1 67.0542 3.63 69.0701 C5H9+ 1 69.0699 3.09 77.0387 C6H5+ 1 77.0386 1.21 79.0543 C6H7+ 1 79.0542 0.93 81.0699 C6H9+ 1 81.0699 0.53 91.0542 C7H7+ 1 91.0542 -0.84 93.0698 C7H9+ 1 93.0699 -1.15 95.0491 C6H7O+ 1 95.0491 -0.54 95.0853 C7H11+ 1 95.0855 -1.96 99.0805 C6H11O+ 1 99.0804 0.19 103.0542 C8H7+ 1 103.0542 -0.16 105.0449 C6H5N2+ 1 105.0447 1.38 105.0699 C8H9+ 1 105.0699 -0.16 107.0491 C7H7O+ 1 107.0491 -0.39 115.0542 C9H7+ 1 115.0542 -0.67 117.0699 C9H9+ 1 117.0699 0.11 119.0489 C8H7O+ 1 119.0491 -1.77 121.0647 C8H9O+ 1 121.0648 -0.92 131.0491 C9H7O+ 1 131.0491 -0.54 131.0852 C10H11+ 1 131.0855 -2.34 133.0647 C9H9O+ 1 133.0648 -0.69 141.0697 C11H9+ 1 141.0699 -0.9 144.057 C10H8O+ 1 144.057 0.37 145.0648 C10H9O+ 1 145.0648 -0.08 147.0806 C10H11O+ 1 147.0804 1.21 149.0838 C9H11NO+ 1 149.0835 2.04 155.0602 C10H7N2+ 1 155.0604 -1.13 157.0652 C11H9O+ 1 157.0648 2.79 159.0804 C11H11O+ 1 159.0804 -0.13 163.0989 C10H13NO+ 1 163.0992 -1.69 169.0756 C11H9N2+ 1 169.076 -2.69 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 58.0655 32405358 999 67.0545 152413.2 4 69.0701 251070.5 7 77.0387 44725.5 1 79.0543 1406139.5 43 81.0699 1131123.8 34 91.0542 410907.7 12 93.0698 95442.6 2 95.0491 569675.8 17 95.0853 40524.6 1 99.0805 47118.2 1 103.0542 151651.1 4 105.0449 203245.2 6 105.0699 1644430 50 107.0491 10701522 329 115.0542 195952.7 6 117.0699 188259.6 5 119.0489 35980.6 1 121.0647 399608.5 12 131.0491 207221.1 6 131.0852 244196.3 7 133.0647 3420157.8 105 141.0697 140607.7 4 144.057 322981.7 9 145.0648 994811.6 30 147.0806 116118.1 3 149.0838 245823.7 7 155.0602 104467 3 157.0652 34554.7 1 159.0804 844126.4 26 163.0989 101057.9 3 169.0756 74678.9 2 //