MassBank Record: ET190004



 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: ET190004
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$SPLASH: splash10-0a4i-9500000000-23cbb70f5d3c368966bb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0545 C5H7+ 1 67.0542 4.23 69.0702 C5H9+ 1 69.0699 4.68 78.0466 C6H6+ 1 78.0464 3.05 79.0545 C6H7+ 1 79.0542 3.33 81.0701 C6H9+ 1 81.0699 2.51 91.0544 C7H7+ 1 91.0542 1.68 93.07 C7H9+ 1 93.0699 1.11 95.0494 C6H7O+ 1 95.0491 2.51 99.0807 C6H11O+ 1 99.0804 2.51 105.0702 C8H9+ 1 105.0699 2.79 107.0493 C7H7O+ 1 107.0491 1.67 107.0857 C8H11+ 1 107.0855 1.24 109.0649 C7H9O+ 1 109.0648 1 115.0546 C9H7+ 1 115.0542 3.25 117.07 C9H9+ 1 117.0699 1.22 119.0492 C8H7O+ 1 119.0491 0.49 119.0858 C9H11+ 1 119.0855 2.38 121.065 C8H9O+ 1 121.0648 1.48 129.07 C10H9+ 1 129.0699 0.88 132.0571 C9H8O+ 1 132.057 1.16 133.0654 C9H9O+ 1 133.0648 4.27 135.0807 C9H11O+ 1 135.0804 2.06 141.0702 C11H9+ 1 141.0699 2.65 144.0575 C10H8O+ 1 144.057 3.7 145.0652 C10H9O+ 1 145.0648 2.75 147.0807 C10H11O+ 1 147.0804 1.96 152.1436 C10H18N+ 1 152.1434 1.28 158.0729 C11H10O+ 1 158.0726 1.67 159.0807 C11H11O+ 1 159.0804 1.88 160.0884 C11H12O+ 1 160.0883 0.77 161.0963 C11H13O+ 1 161.0961 1.17 162.092 C10H12NO+ 1 162.0913 4.13 163.0994 C10H13NO+ 1 163.0992 1.74 173.0964 C12H13O+ 1 173.0961 2.01 174.1042 C12H14O+ 1 174.1039 1.4 177.1154 C11H15NO+ 1 177.1148 3.19 178.1229 C11H16NO+ 1 178.1226 1.68 183.1171 C14H15+ 1 183.1168 1.38 187.1119 C13H15O+ 1 187.1117 0.85 215.143 C15H19O+ 1 215.143 -0.05 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 58.0656 87379064 999 67.0545 335016.6 3 69.0702 699609.9 7 78.0466 92259.7 1 79.0545 1811442.4 20 81.0701 2115053.5 24 91.0544 3655987.5 41 93.07 1079326.2 12 95.0494 283519.5 3 99.0807 203180 2 105.0702 421569.1 4 107.0493 669022.7 7 107.0857 864587.4 9 109.0649 793938.5 9 115.0546 305140.2 3 117.07 322886.1 3 119.0492 93560.1 1 119.0858 394069.9 4 121.065 28677222 327 129.07 111780.7 1 132.0571 1083280.5 12 133.0654 201927.8 2 135.0807 1982234.5 22 141.0702 291704.8 3 144.0575 543211.6 6 145.0652 312038.1 3 147.0807 11907667 136 152.1436 88420.2 1 158.0729 1263001.8 14 159.0807 2845458 32 160.0884 199308.7 2 161.0963 500763.6 5 162.092 291543.5 3 163.0994 455675.8 5 173.0964 3781405.8 43 174.1042 189482.6 2 177.1154 499737.8 5 178.1229 440082.5 5 183.1171 206200 2 187.1119 111396.1 1 215.143 483227.8 5 //