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MassBank Record: ET190103

VEN_264.1959_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: ET190103
RECORD_TITLE: VEN_264.1959_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 1901

CH$NAME: VEN_264.1959_10.8
CH$NAME: O-Desmethylvenlafaxine
CH$NAME: 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Reference Standard
CH$FORMULA: C16H25NO2
CH$EXACT_MASS: 263.1885
CH$SMILES: CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
CH$LINK: CAS 93413-62-8
CH$LINK: CHEBI 83527
CH$LINK: KEGG D07793
CH$LINK: PUBCHEM CID:125017
CH$LINK: INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 111300
CH$LINK: COMPTOX DTXSID40869118

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$FOCUSED_ION: BASE_PEAK 264.1958
MS$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$SPLASH: splash10-0a4i-9400000000-5411c26ee28734211eb5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0545 C5H7+ 1 67.0542 3.33
  69.07 C5H9+ 1 69.0699 2.22
  77.0386 C6H5+ 1 77.0386 0.3
  79.0543 C6H7+ 1 79.0542 0.93
  81.0699 C6H9+ 1 81.0699 0.41
  91.0542 C7H7+ 1 91.0542 -0.18
  93.0698 C7H9+ 1 93.0699 -0.39
  95.0491 C6H7O+ 1 95.0491 -0.43
  103.0542 C8H7+ 1 103.0542 -0.36
  105.0447 C6H5N2+ 1 105.0447 -0.42
  105.0699 C8H9+ 1 105.0699 -0.25
  107.0491 C7H7O+ 1 107.0491 -0.29
  115.0541 C9H7+ 1 115.0542 -1.1
  117.0697 C9H9+ 1 117.0699 -1.17
  119.0493 C8H7O+ 1 119.0491 1
  121.0648 C8H9O+ 1 121.0648 0.15
  131.0492 C9H7O+ 1 131.0491 0.75
  131.0857 C10H11+ 1 131.0855 1.4
  133.0647 C9H9O+ 1 133.0648 -0.54
  141.0697 C11H9+ 1 141.0699 -1.25
  144.0569 C10H8O+ 1 144.057 -0.18
  145.0648 C10H9O+ 1 145.0648 -0.08
  147.0809 C10H11O+ 1 147.0804 3.05
  149.0837 C9H11NO+ 1 149.0835 1.44
  155.0601 C10H7N2+ 1 155.0604 -1.84
  157.065 C11H9O+ 1 157.0648 1.52
  159.0805 C11H11O+ 1 159.0804 0.62
  163.0989 C10H13NO+ 1 163.0992 -1.69
  169.0754 C11H9N2+ 1 169.076 -3.58
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  58.0655 30428184 999
  67.0545 221657 7
  69.07 169796.2 5
  77.0386 237915.7 7
  79.0543 2480036.8 81
  81.0699 1222000 40
  91.0542 713849.5 23
  93.0698 104923.2 3
  95.0491 1858176 61
  103.0542 438439.6 14
  105.0447 451906.4 14
  105.0699 2626306.5 86
  107.0491 11133093 365
  115.0541 455066.5 14
  117.0697 202861.4 6
  119.0493 30540.6 1
  121.0648 288557.3 9
  131.0492 255083 8
  131.0857 203382.1 6
  133.0647 1828618.4 60
  141.0697 245203.2 8
  144.0569 557620.6 18
  145.0648 675601 22
  147.0809 45182.4 1
  149.0837 167466.7 5
  155.0601 99294.9 3
  157.065 33055.2 1
  159.0805 334438.5 10
  163.0989 33142.9 1
  169.0754 42772.5 1
//

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