MassBank Record: ET190204



 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: ET190204
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$SPLASH: splash10-00di-0900000000-5e694ab19ff5ba4544a9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0389 C5H5+ 1 65.0386 4.67 77.0386 C6H5+ 1 77.0386 0.69 78.0465 C6H6+ 1 78.0464 1.77 79.0545 C6H7+ 1 79.0542 3.84 81.0701 C6H9+ 1 81.0699 3.25 91.0544 C7H7+ 1 91.0542 2.01 93.0699 C7H9+ 1 93.0699 0.25 95.0494 C6H7O+ 1 95.0491 2.3 99.0806 C6H11O+ 1 99.0804 1.9 103.0543 C8H7+ 1 103.0542 1.1 105.0447 C6H5N2+ 1 105.0447 0.15 105.0701 C8H9+ 1 105.0699 1.93 106.0413 C7H6O+ 1 106.0413 -0.62 107.0494 C7H7O+ 1 107.0491 2.88 107.0859 C8H11+ 1 107.0855 3.39 120.0574 C8H8O+ 1 120.057 3.36 121.065 C8H9O+ 1 121.0648 1.97 133.0653 C9H9O+ 1 133.0648 4.2 135.0807 C9H11O+ 1 135.0804 1.91 147.0808 C10H11O+ 1 147.0804 2.37 147.1048 C10H13N+ 1 147.1043 3.8 148.0758 C9H10NO+ 1 148.0757 1.01 158.0731 C11H10O+ 1 158.0726 3 159.0806 C11H11O+ 1 159.0804 1.19 163.0995 C10H13NO+ 1 163.0992 2.3 173.0964 C12H13O+ 1 173.0961 1.61 178.1231 C11H16NO+ 1 178.1226 2.64 215.1438 C15H19O+ 1 215.143 3.71 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 65.0389 220953.6 1 77.0386 471401.6 2 78.0465 1349324 6 79.0545 1056989.1 4 81.0701 5377688 25 91.0544 4013057.5 18 93.0699 527126 2 95.0494 2556349.8 11 99.0806 4225602.5 19 103.0543 280513.8 1 105.0447 513452.6 2 105.0701 1464183.4 6 106.0413 621522.2 2 107.0494 216954.9 1 107.0859 249605.4 1 120.0574 267978 1 121.065 213304944 999 133.0653 324090.2 1 135.0807 4694615.5 21 147.0808 2848797.5 13 147.1048 865944.2 4 148.0758 1061225.6 4 158.0731 244964.4 1 159.0806 952048.3 4 163.0995 2666477.2 12 173.0964 1107632.8 5 178.1231 1748761.1 8 215.1438 227521.1 1 //