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MassBank Record: ET190102

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: ET190102
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$SPLASH: splash10-0a4i-9500000000-6ece9a9beebd1cd99bfd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0545 C5H7+ 1 67.0542 3.63
  69.0701 C5H9+ 1 69.0699 3.09
  77.0387 C6H5+ 1 77.0386 1.21
  79.0543 C6H7+ 1 79.0542 0.93
  81.0699 C6H9+ 1 81.0699 0.53
  91.0542 C7H7+ 1 91.0542 -0.84
  93.0698 C7H9+ 1 93.0699 -1.15
  95.0491 C6H7O+ 1 95.0491 -0.54
  95.0853 C7H11+ 1 95.0855 -1.96
  99.0805 C6H11O+ 1 99.0804 0.19
  103.0542 C8H7+ 1 103.0542 -0.16
  105.0449 C6H5N2+ 1 105.0447 1.38
  105.0699 C8H9+ 1 105.0699 -0.16
  107.0491 C7H7O+ 1 107.0491 -0.39
  115.0542 C9H7+ 1 115.0542 -0.67
  117.0699 C9H9+ 1 117.0699 0.11
  119.0489 C8H7O+ 1 119.0491 -1.77
  121.0647 C8H9O+ 1 121.0648 -0.92
  131.0491 C9H7O+ 1 131.0491 -0.54
  131.0852 C10H11+ 1 131.0855 -2.34
  133.0647 C9H9O+ 1 133.0648 -0.69
  141.0697 C11H9+ 1 141.0699 -0.9
  144.057 C10H8O+ 1 144.057 0.37
  145.0648 C10H9O+ 1 145.0648 -0.08
  147.0806 C10H11O+ 1 147.0804 1.21
  149.0838 C9H11NO+ 1 149.0835 2.04
  155.0602 C10H7N2+ 1 155.0604 -1.13
  157.0652 C11H9O+ 1 157.0648 2.79
  159.0804 C11H11O+ 1 159.0804 -0.13
  163.0989 C10H13NO+ 1 163.0992 -1.69
  169.0756 C11H9N2+ 1 169.076 -2.69
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  58.0655 32405358 999
  67.0545 152413.2 4
  69.0701 251070.5 7
  77.0387 44725.5 1
  79.0543 1406139.5 43
  81.0699 1131123.8 34
  91.0542 410907.7 12
  93.0698 95442.6 2
  95.0491 569675.8 17
  95.0853 40524.6 1
  99.0805 47118.2 1
  103.0542 151651.1 4
  105.0449 203245.2 6
  105.0699 1644430 50
  107.0491 10701522 329
  115.0542 195952.7 6
  117.0699 188259.6 5
  119.0489 35980.6 1
  121.0647 399608.5 12
  131.0491 207221.1 6
  131.0852 244196.3 7
  133.0647 3420157.8 105
  141.0697 140607.7 4
  144.057 322981.7 9
  145.0648 994811.6 30
  147.0806 116118.1 3
  149.0838 245823.7 7
  155.0602 104467 3
  157.0652 34554.7 1
  159.0804 844126.4 26
  163.0989 101057.9 3
  169.0756 74678.9 2
//

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