MassBank Record: ET120005



 NVE_264.1959_12.6; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
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ACCESSION: ET120005
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: splash10-00di-1900000000-77f74756a387359f288b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0387 C5H5+ 1 65.0386 1.9 67.0545 C5H7+ 1 67.0542 4.67 69.07 C5H9+ 1 69.0699 2.51 78.0465 C6H6+ 1 78.0464 1.13 79.0543 C6H7+ 1 79.0542 1.05 81.0699 C6H9+ 1 81.0699 0.66 83.0856 C6H11+ 1 83.0855 1.36 91.0542 C7H7+ 1 91.0542 -0.18 93.0699 C7H9+ 1 93.0699 -0.07 95.0493 C6H7O+ 1 95.0491 1.56 105.0448 C6H5N2+ 1 105.0447 0.81 105.0701 C8H9+ 1 105.0699 1.74 106.0411 C7H6O+ 1 106.0413 -1.76 107.0492 C7H7O+ 1 107.0491 0.74 107.0854 C8H11+ 1 107.0855 -0.81 109.0648 C7H9O+ 1 109.0648 -0.1 115.0543 C9H7+ 1 115.0542 0.46 116.062 C9H8+ 1 116.0621 -0.79 117.0696 C9H9+ 1 117.0699 -1.94 119.0489 C8H7O+ 1 119.0491 -2.45 119.0605 C7H7N2+ 1 119.0604 0.8 119.0853 C9H11+ 1 119.0855 -1.9 121.0647 C8H9O+ 1 121.0648 -0.84 123.081 C8H11O+ 1 123.0804 4.62 128.0618 C10H8+ 1 128.0621 -1.97 129.07 C10H9+ 1 129.0699 0.72 131.0492 C9H7O+ 1 131.0491 0.3 132.0569 C9H8O+ 1 132.057 -0.43 133.065 C9H9O+ 1 133.0648 1.27 135.0804 C9H11O+ 1 135.0804 -0.31 138.1276 C9H16N+ 1 138.1277 -0.91 141.0698 C11H9+ 1 141.0699 -0.83 143.0849 C11H11+ 1 143.0855 -4.38 144.0569 C10H8O+ 1 144.057 -0.6 145.0651 C10H9O+ 1 145.0648 2.13 146.0729 C10H10O+ 1 146.0726 1.74 147.0804 C10H11O+ 1 147.0804 -0.35 148.0755 C9H10NO+ 1 148.0757 -1.56 149.0833 C9H11NO+ 1 149.0835 -1.51 155.0853 C12H11+ 1 155.0855 -1.66 158.0725 C11H10O+ 1 158.0726 -0.86 159.0805 C11H11O+ 1 159.0804 0.12 160.0885 C11H12O+ 1 160.0883 1.4 161.0962 C11H13O+ 1 161.0961 0.49 163.0992 C10H13NO+ 1 163.0992 0.33 164.1066 C10H14NO+ 1 164.107 -2.26 172.0878 C12H12O+ 1 172.0883 -2.77 173.096 C12H13O+ 1 173.0961 -0.3 183.1168 C14H15+ 1 183.1168 -0.26 187.1126 C13H15O+ 1 187.1117 4.75 215.1427 C15H19O+ 1 215.143 -1.77 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 65.0387 32750.5 3 67.0545 158293.7 15 69.07 373239.2 37 78.0465 45620.8 4 79.0543 718296.7 71 81.0699 959961.8 95 83.0856 39267.2 3 91.0542 1625742 162 93.0699 384663.8 38 95.0493 141565.7 14 105.0448 20278.7 2 105.0701 103356.1 10 106.0411 25166.7 2 107.0492 227113.2 22 107.0854 325257 32 109.0648 361420.8 36 115.0543 177675.8 17 116.062 23469.1 2 117.0696 176299.4 17 119.0489 33861.5 3 119.0605 92388.8 9 119.0853 217467.6 21 121.0647 10015476 999 123.081 33146.5 3 128.0618 35419.7 3 129.07 95564.6 9 131.0492 102539.4 10 132.0569 551358.4 54 133.065 86571 8 135.0804 656422.5 65 138.1276 82643.8 8 141.0698 120803 12 143.0849 22028.7 2 144.0569 218879.3 21 145.0651 166304.3 16 146.0729 32155.9 3 147.0804 4599347.5 458 148.0755 75017 7 149.0833 323570.6 32 155.0853 71698.9 7 158.0725 426162.8 42 159.0805 1329279.6 132 160.0885 35427.3 3 161.0962 198163.1 19 163.0992 103592.5 10 164.1066 202908.4 20 172.0878 41304.4 4 173.096 1646147.1 164 183.1168 40919.7 4 187.1126 37367 3 215.1427 217301.4 21 //