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MassBank Record: ET190101

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: ET190101
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$SPLASH: splash10-0a4i-9400000000-b6e08db8ef3bea2640a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0545 C5H7+ 1 67.0542 3.93
  69.07 C5H9+ 1 69.0699 2.36
  79.0543 C6H7+ 1 79.0542 1.43
  81.0699 C6H9+ 1 81.0699 0.53
  91.0539 C7H7+ 1 91.0542 -3.81
  93.0699 C7H9+ 1 93.0699 -0.29
  95.0493 C6H7O+ 1 95.0491 1.67
  95.0856 C7H11+ 1 95.0855 0.98
  99.0806 C6H11O+ 1 99.0804 2
  105.0699 C8H9+ 1 105.0699 0.13
  107.0491 C7H7O+ 1 107.0491 -0.29
  117.0698 C9H9+ 1 117.0699 -0.57
  119.0492 C8H7O+ 1 119.0491 0.49
  121.0647 C8H9O+ 1 121.0648 -0.51
  131.0492 C9H7O+ 1 131.0491 0.52
  131.0855 C10H11+ 1 131.0855 -0.59
  133.0647 C9H9O+ 1 133.0648 -0.39
  141.0697 C11H9+ 1 141.0699 -0.9
  144.0567 C10H8O+ 1 144.057 -2.06
  145.0648 C10H9O+ 1 145.0648 -0.28
  147.0804 C10H11O+ 1 147.0804 -0.35
  149.0835 C9H11NO+ 1 149.0835 0.1
  159.0804 C11H11O+ 1 159.0804 -0.07
  163.0991 C10H13NO+ 1 163.0992 -0.22
  164.1073 C10H14NO+ 1 164.107 1.83
  173.0964 C12H13O+ 1 173.0961 1.84
  201.1274 C14H17O+ 1 201.1274 0.24
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  58.0655 35716612 999
  67.0545 123427.2 3
  69.07 375666.8 10
  79.0543 584438.9 16
  81.0699 945556.4 26
  91.0539 146055.9 4
  93.0699 118873.8 3
  95.0493 170401.1 4
  95.0856 94808.5 2
  99.0806 86890.5 2
  105.0699 528770.1 14
  107.0491 8861286 247
  117.0698 72319.6 2
  119.0492 92347 2
  121.0647 453258 12
  131.0492 162528.3 4
  131.0855 167452.1 4
  133.0647 4824774.5 134
  141.0697 105438.1 2
  144.0567 117220.8 3
  145.0648 1135831.4 31
  147.0804 111319.4 3
  149.0835 152404.5 4
  159.0804 1420060.6 39
  163.0991 166685.5 4
  164.1073 145120.2 4
  173.0964 71576.7 2
  201.1274 225566.7 6
//

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