MassBank Record: ET190105



 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: ET190105
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$SPLASH: splash10-0a4i-9150000000-383ebf283bfe27d5b20f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 81.0698 C6H9+ 1 81.0699 -1.44 107.0491 C7H7O+ 1 107.0491 -0.67 119.0491 C8H7O+ 1 119.0491 -0.09 121.0648 C8H9O+ 1 121.0648 -0.26 133.0647 C9H9O+ 1 133.0648 -0.69 145.0647 C10H9O+ 1 145.0648 -0.56 152.1435 C10H18N+ 1 152.1434 0.68 159.0802 C11H11O+ 1 159.0804 -1.33 164.1072 C10H14NO+ 1 164.107 1.09 173.0961 C12H13O+ 1 173.0961 0.34 201.1274 C14H17O+ 1 201.1274 -0.06 246.1852 C16H24NO+ 1 246.1852 -0.13 264.1957 C16H26NO2+ 1 264.1958 -0.47 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 58.0655 42051740 999 81.0698 150141.1 3 107.0491 2291146.8 54 119.0491 42281.8 1 121.0648 91272.5 2 133.0647 1688322 40 145.0647 421781 10 152.1435 46374.7 1 159.0802 505881.4 12 164.1072 127701.1 3 173.0961 157065.7 3 201.1274 3545155 84 246.1852 13937609 331 264.1957 7030219 167 //