MassBank Record: ET190202



 VEN_294.2063_13.1; 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: ET190202
RECORD_TITLE: VEN_294.2063_13.1; 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 1902

CH$NAME: VEN_294.2063_13.1 CH$NAME: Venlafaxine N-Oxide CH$NAME: 2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide CH$COMPOUND_CLASS: N/A; Environmental Reference Standard CH$FORMULA: C17H27NO3 CH$EXACT_MASS: 293.1991 CH$SMILES: COC1=CC=C(C=C1)C(C[N+](C)(C)[O-])C1(O)CCCCC1 CH$IUPAC: InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: PUBCHEM CID:76559643 CH$LINK: INCHIKEY LASJEFFANGIOGZ-UHFFFAOYSA-N
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 13.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 294.2072 MS$FOCUSED_ION: PRECURSOR_M/Z 294.2064 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$SPLASH: splash10-00di-0920000000-74619bc831e97a5b9ceb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 78.0463 C6H6+ 1 78.0464 -1.3 81.0701 C6H9+ 1 81.0699 3.12 91.0544 C7H7+ 1 91.0542 1.57 99.0806 C6H11O+ 1 99.0804 2 107.0858 C8H11+ 1 107.0855 2.55 121.065 C8H9O+ 1 121.0648 2.05 135.0807 C9H11O+ 1 135.0804 2.28 147.0809 C10H11O+ 1 147.0804 3.19 159.0807 C11H11O+ 1 159.0804 1.37 163.0992 C10H13NO+ 1 163.0992 0.33 173.0966 C12H13O+ 1 173.0961 3 178.1231 C11H16NO+ 1 178.1226 2.3 215.1436 C15H19O+ 1 215.143 2.78 233.1543 C15H21O2+ 1 233.1536 2.85 276.1964 C17H26NO2+ 1 276.1958 2.12 294.207 C17H28NO3+ 1 294.2064 2.07 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 62.0605 2543493.5 13 78.0463 521335.8 2 81.0701 295242.7 1 91.0544 345986.6 1 99.0806 1888175.2 9 107.0858 243290.7 1 121.065 192938176 999 135.0807 4004726.5 20 147.0809 1408638.4 7 159.0807 401085.4 2 163.0992 433949.3 2 173.0966 444350 2 178.1231 13351182 69 215.1436 10922730 56 233.1543 4223003.5 21 276.1964 1070169.5 5 294.207 35868168 185 //