MassBank Record: ET190005



 VEN_278.2114_12.5; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
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ACCESSION: ET190005
RECORD_TITLE: VEN_278.2114_12.5; 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 Parent Substance with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1900

CH$NAME: VEN_278.2114_12.5 CH$NAME: Venlafaxine CH$NAME: 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol CH$COMPOUND_CLASS: N/A; Environmental Reference Standard CH$FORMULA: C17H27NO2 CH$EXACT_MASS: 277.2042 CH$SMILES: COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1 CH$IUPAC: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 93413-46-8 CH$LINK: CHEBI 9943 CH$LINK: KEGG C07187 CH$LINK: PUBCHEM CID:5656 CH$LINK: INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5454
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 12.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 278.212 MS$FOCUSED_ION: PRECURSOR_M/Z 278.2115 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$SPLASH: splash10-0a4i-9500000000-998e2271dd7ac0572d54 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0545 C5H7+ 1 67.0542 4.08 69.0702 C5H9+ 1 69.0699 4.39 77.0389 C6H5+ 1 77.0386 4.07 78.0466 C6H6+ 1 78.0464 2.67 79.0545 C6H7+ 1 79.0542 3.33 81.0701 C6H9+ 1 81.0699 3 91.0544 C7H7+ 1 91.0542 1.9 93.0701 C7H9+ 1 93.0699 2.72 95.0493 C6H7O+ 1 95.0491 1.78 105.0702 C8H9+ 1 105.0699 2.89 107.0493 C7H7O+ 1 107.0491 1.76 107.0858 C8H11+ 1 107.0855 3.02 109.065 C7H9O+ 1 109.0648 2.19 115.0544 C9H7+ 1 115.0542 1.77 117.0701 C9H9+ 1 117.0699 1.91 119.0495 C8H7O+ 1 119.0491 3.01 119.0604 C7H7N2+ 1 119.0604 0.46 119.0859 C9H11+ 1 119.0855 3.55 121.065 C8H9O+ 1 121.0648 1.64 128.0623 C10H8+ 1 128.0621 2.1 129.07 C10H9+ 1 129.0699 0.57 132.0573 C9H8O+ 1 132.057 2.22 133.0648 C9H9O+ 1 133.0648 0.14 135.0808 C9H11O+ 1 135.0804 2.51 141.0703 C11H9+ 1 141.0699 3.21 144.0573 C10H8O+ 1 144.057 2.18 145.0653 C10H9O+ 1 145.0648 3.3 146.0728 C10H10O+ 1 146.0726 1.39 147.0808 C10H11O+ 1 147.0804 2.23 148.0758 C9H10NO+ 1 148.0757 1.01 158.0729 C11H10O+ 1 158.0726 2.11 159.0807 C11H11O+ 1 159.0804 1.69 160.0883 C11H12O+ 1 160.0883 -0.04 161.0963 C11H13O+ 1 161.0961 1.23 162.0918 C10H12NO+ 1 162.0913 2.96 163.0995 C10H13NO+ 1 163.0992 1.93 172.0882 C12H12O+ 1 172.0883 -0.1 173.0965 C12H13O+ 1 173.0961 2.36 177.1151 C11H15NO+ 1 177.1148 1.61 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 58.0656 75793904 999 65.0391 355560.0313 4 67.0545 437331.2 5 69.0702 592803.3 7 77.0389 268463.8 3 78.0466 487153.5 6 79.0545 2566587.5 33 81.0701 2224987.5 29 91.0544 9761797 128 93.0701 915301.4 12 95.0493 1405808.6 18 105.0447 378780.1563 4 105.0702 682793.2 8 106.0415 272171.8125 3 107.0493 1087224.1 14 107.0858 404696.6 5 109.065 1226784.5 16 115.0544 861379.2 11 117.0701 881284.5 11 119.0495 94281.9 1 119.0604 327083.9 4 119.0859 536372.6 7 121.065 26644000 351 128.0623 370528.1 4 129.07 478457.2 6 131.0494 429444.7188 5 132.0573 1588738.5 20 133.0648 208231.4 2 135.0808 1331740.1 17 141.0703 490052.3 6 144.0573 851403.7 11 145.0653 461005.3 6 146.0728 181072.2 2 147.0808 5655178.5 74 148.0758 354003.4 4 158.0729 2021023 26 159.0807 1908432.2 25 160.0883 93244 1 161.0963 244463.9 3 162.0918 872449.1 11 163.0995 534038.9 7 172.0882 88634.2 1 173.0965 1716294.9 22 177.1151 215195.7 2 //