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MassBank Record: MSBNK-Eawag_Additional_Specs-ET190204

VEN_294.2063_13.1; 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: MSBNK-Eawag_Additional_Specs-ET190204
RECORD_TITLE: VEN_294.2063_13.1; 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 1902

CH$NAME: VEN_294.2063_13.1
CH$NAME: Venlafaxine N-Oxide
CH$NAME: 2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide
CH$COMPOUND_CLASS: N/A; Environmental Reference Standard
CH$FORMULA: C17H27NO3
CH$EXACT_MASS: 293.1991
CH$SMILES: COC1=CC=C(C=C1)C(C[N+](C)(C)[O-])C1(O)CCCCC1
CH$IUPAC: InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
CH$LINK: PUBCHEM CID:76559643
CH$LINK: INCHIKEY LASJEFFANGIOGZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90891489

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 13.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 294.2072
MS$FOCUSED_ION: PRECURSOR_M/Z 294.2064
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$SPLASH: splash10-00di-0900000000-5e694ab19ff5ba4544a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0389 C5H5+ 1 65.0386 4.67
  77.0386 C6H5+ 1 77.0386 0.69
  78.0465 C6H6+ 1 78.0464 1.77
  79.0545 C6H7+ 1 79.0542 3.84
  81.0701 C6H9+ 1 81.0699 3.25
  91.0544 C7H7+ 1 91.0542 2.01
  93.0699 C7H9+ 1 93.0699 0.25
  95.0494 C6H7O+ 1 95.0491 2.3
  99.0806 C6H11O+ 1 99.0804 1.9
  103.0543 C8H7+ 1 103.0542 1.1
  105.0447 C6H5N2+ 1 105.0447 0.15
  105.0701 C8H9+ 1 105.0699 1.93
  106.0413 C7H6O+ 1 106.0413 -0.62
  107.0494 C7H7O+ 1 107.0491 2.88
  107.0859 C8H11+ 1 107.0855 3.39
  120.0574 C8H8O+ 1 120.057 3.36
  121.065 C8H9O+ 1 121.0648 1.97
  133.0653 C9H9O+ 1 133.0648 4.2
  135.0807 C9H11O+ 1 135.0804 1.91
  147.0808 C10H11O+ 1 147.0804 2.37
  147.1048 C10H13N+ 1 147.1043 3.8
  148.0758 C9H10NO+ 1 148.0757 1.01
  158.0731 C11H10O+ 1 158.0726 3
  159.0806 C11H11O+ 1 159.0804 1.19
  163.0995 C10H13NO+ 1 163.0992 2.3
  173.0964 C12H13O+ 1 173.0961 1.61
  178.1231 C11H16NO+ 1 178.1226 2.64
  215.1438 C15H19O+ 1 215.143 3.71
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  65.0389 220953.6 1
  77.0386 471401.6 2
  78.0465 1349324 6
  79.0545 1056989.1 4
  81.0701 5377688 25
  91.0544 4013057.5 18
  93.0699 527126 2
  95.0494 2556349.8 11
  99.0806 4225602.5 19
  103.0543 280513.8 1
  105.0447 513452.6 2
  105.0701 1464183.4 6
  106.0413 621522.2 2
  107.0494 216954.9 1
  107.0859 249605.4 1
  120.0574 267978 1
  121.065 213304944 999
  133.0653 324090.2 1
  135.0807 4694615.5 21
  147.0808 2848797.5 13
  147.1048 865944.2 4
  148.0758 1061225.6 4
  158.0731 244964.4 1
  159.0806 952048.3 4
  163.0995 2666477.2 12
  173.0964 1107632.8 5
  178.1231 1748761.1 8
  215.1438 227521.1 1
//

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