MassBank Record: ET120003



 NVE_264.1959_12.6; 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: ET120003
RECORD_TITLE: NVE_264.1959_12.6; 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 1200

CH$NAME: NVE_264.1959_12.6 CH$NAME: N-desmethylvenlafaxine CH$NAME: 1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol CH$COMPOUND_CLASS: N/A; Environmental Reference Standard CH$FORMULA: C16H25NO2 CH$EXACT_MASS: 263.1885 CH$SMILES: CNCC(C1=CC=C(OC)C=C1)C1(O)CCCCC1 CH$IUPAC: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 CH$LINK: CAS 149289-30-5 CH$LINK: CHEBI 83525 CH$LINK: PUBCHEM CID:3501942 CH$LINK: INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2741972
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 264.1957 MS$FOCUSED_ION: PRECURSOR_M/Z 264.1958 MS$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: splash10-01ba-0590000000-314da1ba8c2f7e65bc27 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0544 C5H7+ 1 67.0542 3.18 69.07 C5H9+ 1 69.0699 1.64 79.0543 C6H7+ 1 79.0542 1.56 81.07 C6H9+ 1 81.0699 0.9 91.054 C7H7+ 1 91.0542 -2.82 93.0696 C7H9+ 1 93.0699 -2.65 107.0854 C8H11+ 1 107.0855 -0.81 121.0647 C8H9O+ 1 121.0648 -0.84 123.0803 C8H11O+ 1 123.0804 -1.56 132.0566 C9H8O+ 1 132.057 -2.85 135.0804 C9H11O+ 1 135.0804 -0.6 138.1276 C9H16N+ 1 138.1277 -0.91 145.0648 C10H9O+ 1 145.0648 0.13 147.0804 C10H11O+ 1 147.0804 -0.62 159.0805 C11H11O+ 1 159.0804 0.31 164.1071 C10H14NO+ 1 164.107 0.61 173.0961 C12H13O+ 1 173.0961 -0.07 183.1165 C14H15+ 1 183.1168 -2 187.111 C13H15O+ 1 187.1117 -3.8 215.143 C15H19O+ 1 215.143 -0.05 246.1852 C16H24NO+ 1 246.1852 -0.21 264.1957 C16H26NO2+ 1 264.1958 -0.36 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 67.0544 22919 2 69.07 30808.6 3 79.0543 83980.8 10 81.07 121894.5 15 91.054 33740.6 4 93.0696 36612.7 4 107.0854 282208.6 34 121.0647 4394120 543 123.0803 23290 2 132.0566 22784 2 135.0804 190247.5 23 138.1276 273992.5 33 145.0648 27501.8 3 147.0804 2339157 289 159.0805 577355.1 71 164.1071 165193.3 20 173.0961 779381.2 96 183.1165 27617.8 3 187.111 33877.4 4 215.143 8082004 999 246.1852 5421984.5 670 264.1957 1296913.1 160 //