MassBank Record: ET120105



 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: ET120105
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: splash10-0f89-0390000000-b58c589e765f78cff46a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 69.07 C5H9+ 1 69.0699 2.22 79.0545 C6H7+ 1 79.0542 3.2 81.0698 C6H9+ 1 81.0699 -0.7 93.0697 C7H9+ 1 93.0699 -2.01 95.0856 C7H11+ 1 95.0855 0.88 107.0489 C7H7O+ 1 107.0491 -2.07 119.0494 C8H7O+ 1 119.0491 2.26 121.0643 C8H9O+ 1 121.0648 -4.47 131.0488 C9H7O+ 1 131.0491 -2.3 133.0645 C9H9O+ 1 133.0648 -1.81 138.1277 C9H16N+ 1 138.1277 -0.19 145.0646 C10H9O+ 1 145.0648 -1.46 150.0913 C9H12NO+ 1 150.0913 -0.4 159.0803 C11H11O+ 1 159.0804 -1.01 173.096 C12H13O+ 1 173.0961 -0.64 201.1271 C14H17O+ 1 201.1274 -1.5 219.1381 C14H19O2+ 1 219.138 0.56 232.1693 C15H22NO+ 1 232.1696 -1.25 250.1798 C15H24NO2+ 1 250.1802 -1.34 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 69.07 36314.5 9 79.0545 15747.5 3 81.0698 111744.4 27 93.0697 14218.5 3 95.0856 37892 9 107.0489 1063700 264 119.0494 15319.9 3 121.0643 21321.9 5 131.0488 14347.4 3 133.0645 1252060.4 310 138.1277 39964.7 9 145.0646 258816.6 64 150.0913 76001.1 18 159.0803 295134.6 73 173.096 90299.2 22 201.1271 2657817.2 659 219.1381 11316.6 2 232.1693 4024219.8 999 250.1798 1385181.4 343 //