MassBank Record: ET120102



 NVE_250.1804_10.8; 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: ET120102
RECORD_TITLE: NVE_250.1804_10.8; 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 Transformation product with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1201

CH$NAME: NVE_250.1804_10.8 CH$NAME: N,O-didesmethylvenlafaxine CH$NAME: 4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenol CH$COMPOUND_CLASS: N/A; Environmental Reference Standard CH$FORMULA: C15H23NO2 CH$EXACT_MASS: 249.1729 CH$SMILES: CNCC(C1=CC=C(O)C=C1)C1(O)CCCCC1 CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 CH$LINK: CAS 135308-74-6 CH$LINK: CHEBI 83529 CH$LINK: PUBCHEM CID:3451347 CH$LINK: INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2693701
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 250.1799 MS$FOCUSED_ION: PRECURSOR_M/Z 250.1802 MS$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-1900000000-2c7fcf1e0cd0e3ae7efe PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0544 C5H7+ 1 67.0542 1.99 69.07 C5H9+ 1 69.0699 2.07 77.0387 C6H5+ 1 77.0386 0.95 79.0542 C6H7+ 1 79.0542 0.17 81.0698 C6H9+ 1 81.0699 -0.58 91.0542 C7H7+ 1 91.0542 -0.84 93.0697 C7H9+ 1 93.0699 -2.22 95.049 C6H7O+ 1 95.0491 -1.49 95.0854 C7H11+ 1 95.0855 -1.65 103.0541 C8H7+ 1 103.0542 -1.23 105.045 C6H5N2+ 1 105.0447 3 105.0697 C8H9+ 1 105.0699 -1.3 107.049 C7H7O+ 1 107.0491 -1.32 109.0648 C7H9O+ 1 109.0648 0.26 115.0538 C9H7+ 1 115.0542 -3.62 117.0697 C9H9+ 1 117.0699 -1.34 119.0489 C8H7O+ 1 119.0491 -2.19 121.0647 C8H9O+ 1 121.0648 -0.92 129.0693 C10H9+ 1 129.0699 -4.47 131.0493 C9H7O+ 1 131.0491 0.91 131.0855 C10H11+ 1 131.0855 0.02 132.057 C9H8O+ 1 132.057 0.26 133.0646 C9H9O+ 1 133.0648 -1.59 135.0677 C8H9NO+ 1 135.0679 -1.45 141.0695 C11H9+ 1 141.0699 -2.74 144.0567 C10H8O+ 1 144.057 -1.85 145.0646 C10H9O+ 1 145.0648 -1.53 147.0801 C10H11O+ 1 147.0804 -2.53 149.0832 C9H11NO+ 1 149.0835 -2.12 150.0913 C9H12NO+ 1 150.0913 -0.47 155.0601 C10H7N2+ 1 155.0604 -1.71 159.0802 C11H11O+ 1 159.0804 -1.33 169.076 C11H9N2+ 1 169.076 -0.38 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 67.0544 83306.7 18 69.07 151138.7 32 77.0387 40619.7 8 79.0542 691703.9 149 81.0698 556491.2 120 91.0542 297318.2 64 93.0697 21394.2 4 95.049 299952.3 64 95.0854 36430.5 7 103.0541 78692 17 105.045 63785.8 13 105.0697 1026420.5 222 107.049 4613464 999 109.0648 10920.7 2 115.0538 101135.9 21 117.0697 93258.3 20 119.0489 47370.1 10 121.0647 188576.3 40 129.0693 13911.7 3 131.0493 110614.4 23 131.0855 153533 33 132.057 14865.4 3 133.0646 2059831.9 446 135.0677 177571.1 38 141.0695 94281.6 20 144.0567 204019.8 44 145.0646 475884 103 147.0801 55442.3 12 149.0832 47674.1 10 150.0913 34285.8 7 155.0601 42707.2 9 159.0802 450783.1 97 169.076 37983.1 8 //