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MassBank Record: ET120101

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)

ACCESSION: ET120101
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, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
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$LINK: CHEMSPIDER 2693701
CH$LINK: COMPTOX DTXSID10891441

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$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$SPLASH: splash10-0a59-1900000000-8c1a84719601c639b002
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 1.39
  69.07 C5H9+ 1 69.0699 2.22
  77.0385 C6H5+ 1 77.0386 -1.25
  79.0542 C6H7+ 1 79.0542 -0.34
  81.0698 C6H9+ 1 81.0699 -0.58
  91.054 C7H7+ 1 91.0542 -2.6
  93.0697 C7H9+ 1 93.0699 -1.68
  95.049 C6H7O+ 1 95.0491 -1.7
  95.0854 C7H11+ 1 95.0855 -1.44
  105.0697 C8H9+ 1 105.0699 -1.4
  107.049 C7H7O+ 1 107.0491 -1.6
  109.0645 C7H9O+ 1 109.0648 -2.76
  115.054 C9H7+ 1 115.0542 -2.23
  117.0695 C9H9+ 1 117.0699 -3.56
  119.0491 C8H7O+ 1 119.0491 -0.09
  121.0646 C8H9O+ 1 121.0648 -1.33
  131.0491 C9H7O+ 1 131.0491 0.07
  131.0855 C10H11+ 1 131.0855 -0.28
  133.0645 C9H9O+ 1 133.0648 -1.81
  135.068 C8H9NO+ 1 135.0679 0.7
  141.0696 C11H9+ 1 141.0699 -2.25
  144.0568 C10H8O+ 1 144.057 -0.81
  145.0646 C10H9O+ 1 145.0648 -1.53
  147.0802 C10H11O+ 1 147.0804 -1.37
  149.0836 C9H11NO+ 1 149.0835 0.3
  150.0911 C9H12NO+ 1 150.0913 -1.4
  155.0607 C10H7N2+ 1 155.0604 2.36
  159.0802 C11H11O+ 1 159.0804 -1.33
  169.0756 C11H9N2+ 1 169.076 -2.75
  173.0957 C12H13O+ 1 173.0961 -2.55
  201.1275 C14H17O+ 1 201.1274 0.34
  232.1697 C15H22NO+ 1 232.1696 0.51
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  67.0543 78962.7 19
  69.07 204509 51
  77.0385 14887 3
  79.0542 331534.7 83
  81.0698 545506.2 137
  91.054 106527.2 26
  93.0697 44827 11
  95.049 77027.8 19
  95.0854 40052.4 10
  105.0697 355298.7 89
  107.049 3952448.2 999
  109.0645 17135.5 4
  115.054 31107.8 7
  117.0695 35466.4 8
  119.0491 64483.1 16
  121.0646 206353.9 52
  131.0491 92611.1 23
  131.0855 99857.2 25
  133.0645 2673668.5 675
  135.068 124495.2 31
  141.0696 44610.8 11
  144.0568 45495.9 11
  145.0646 659865.1 166
  147.0802 47498.3 12
  149.0836 56965.5 14
  150.0911 103405.7 26
  155.0607 14421.4 3
  159.0802 919699.2 232
  169.0756 34878.7 8
  173.0957 18726.4 4
  201.1275 105325.6 26
  232.1697 13715.4 3
//

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