MassBank Record: ET190203



 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: ET190203
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$SPLASH: splash10-00di-0900000000-6fbca32a690014f628bd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0388 C6H5+ 1 77.0386 3.55 78.0464 C6H6+ 1 78.0464 0.36 79.0545 C6H7+ 1 79.0542 3.33 81.0702 C6H9+ 1 81.0699 3.62 91.0545 C7H7+ 1 91.0542 3 95.0492 C6H7O+ 1 95.0491 1.04 99.0807 C6H11O+ 1 99.0804 2.31 105.0698 C8H9+ 1 105.0699 -0.63 106.0414 C7H6O+ 1 106.0413 0.6 107.0858 C8H11+ 1 107.0855 2.46 121.065 C8H9O+ 1 121.0648 2.14 135.0807 C9H11O+ 1 135.0804 2.06 147.0808 C10H11O+ 1 147.0804 2.57 147.1045 C10H13N+ 1 147.1043 2.03 151.0754 C9H11O2+ 1 151.0754 0.49 159.0807 C11H11O+ 1 159.0804 1.69 163.0995 C10H13NO+ 1 163.0992 2.24 173.0965 C12H13O+ 1 173.0961 2.13 178.1231 C11H16NO+ 1 178.1226 2.3 215.1437 C15H19O+ 1 215.143 2.87 294.2076 C17H28NO3+ 1 294.2064 4.15 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 77.0388 310655.8 1 78.0464 552814.2 2 79.0545 420096.5 1 81.0702 2067297.4 9 91.0545 858444.5 3 95.0492 535858.9 2 99.0807 4134367.2 18 105.0698 454816.6 2 106.0414 294124.2 1 107.0858 413379.4 1 121.065 224212224 999 135.0807 6379946.5 28 147.0808 3408418.2 15 147.1045 692305.1 3 151.0754 284031.7 1 159.0807 1266960.6 5 163.0995 2313795.8 10 173.0965 1301640.4 5 178.1231 7678879 34 215.1437 2896583.5 12 294.2076 411841.1 1 //