MassBank Record: ET190003



 VEN_278.2114_12.5; 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: ET190003
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$SPLASH: splash10-0a4i-9400000000-e0fa4c4197355be8d0fa PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 79.0545 C6H7+ 1 79.0542 3.58 81.0701 C6H9+ 1 81.0699 3 91.0544 C7H7+ 1 91.0542 1.57 93.0702 C7H9+ 1 93.0699 3.04 107.0493 C7H7O+ 1 107.0491 1.86 107.0858 C8H11+ 1 107.0855 2.55 109.0651 C7H9O+ 1 109.0648 2.83 121.065 C8H9O+ 1 121.0648 1.72 132.0571 C9H8O+ 1 132.057 1.32 135.0807 C9H11O+ 1 135.0804 1.69 145.0653 C10H9O+ 1 145.0648 3.44 147.0808 C10H11O+ 1 147.0804 2.23 152.1436 C10H18N+ 1 152.1434 1.67 158.0733 C11H10O+ 1 158.0726 4.14 159.0808 C11H11O+ 1 159.0804 2.13 161.0964 C11H13O+ 1 161.0961 1.6 163.0992 C10H13NO+ 1 163.0992 0.15 173.0966 C12H13O+ 1 173.0961 2.71 178.1232 C11H16NO+ 1 178.1226 2.97 183.1173 C14H15+ 1 183.1168 2.31 187.1124 C13H15O+ 1 187.1117 3.47 215.1436 C15H19O+ 1 215.143 2.6 260.2012 C17H26NO+ 1 260.2009 1.19 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 58.0656 95237088 999 69.0703 536912.375 5 79.0545 799955.9 8 81.0701 1053584 11 91.0544 687578.5 7 93.0702 447770.6 4 107.0493 180620.2 1 107.0858 1236181.5 12 109.0651 205570.7 2 121.065 23243900 243 132.0571 504364 5 135.0807 1195360.1 12 145.0653 209167.8 2 147.0808 11134662 116 152.1436 398027.3 4 158.0733 203011 2 159.0808 2937414.2 30 161.0964 289325.9 3 163.0992 180206 1 173.0966 4080550.8 42 177.1158 536104.875 5 178.1232 594201.6 6 183.1173 301288 3 187.1124 231968.8 2 215.1436 5378215 56 260.2012 869357.9 9 //