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MassBank Record: MSBNK-Eawag_Additional_Specs-ET190205

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-ET190205
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$SPLASH: splash10-00di-1900000000-36a5280cd09f97824ea9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0387 C6H5+ 1 77.0386 2.12
  78.0466 C6H6+ 1 78.0464 2.93
  79.0545 C6H7+ 1 79.0542 3.58
  81.0701 C6H9+ 1 81.0699 3.25
  91.0544 C7H7+ 1 91.0542 2.01
  93.07 C7H9+ 1 93.0699 1.65
  95.0493 C6H7O+ 1 95.0491 2.09
  99.0806 C6H11O+ 1 99.0804 1.8
  103.0543 C8H7+ 1 103.0542 0.61
  105.0449 C6H5N2+ 1 105.0447 1.86
  105.0701 C8H9+ 1 105.0699 2.41
  106.0415 C7H6O+ 1 106.0413 2.02
  107.0492 C7H7O+ 1 107.0491 0.64
  120.057 C8H8O+ 1 120.057 0.2
  120.081 C8H10N+ 1 120.0808 1.78
  121.065 C8H9O+ 1 121.0648 1.97
  133.0653 C9H9O+ 1 133.0648 4.05
  135.0807 C9H11O+ 1 135.0804 2.06
  144.0568 C10H8O+ 1 144.057 -1.02
  146.0971 C10H12N+ 1 146.0964 4.41
  147.0807 C10H11O+ 1 147.0804 2.03
  147.1042 C10H13N+ 1 147.1043 -0.28
  148.0759 C9H10NO+ 1 148.0757 1.21
  158.0728 C11H10O+ 1 158.0726 1.29
  159.081 C11H11O+ 1 159.0804 3.76
  162.0917 C10H12NO+ 1 162.0913 2.53
  163.0994 C10H13NO+ 1 163.0992 1.68
  173.0961 C12H13O+ 1 173.0961 0.11
  178.1233 C11H16NO+ 1 178.1226 3.65
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  77.0387 1147859.5 6
  78.0466 4083166.5 21
  79.0545 2990607.8 15
  81.0701 7871418.5 41
  91.0544 11651133 61
  93.07 1178012.2 6
  95.0493 8856130 46
  99.0806 2371920.2 12
  103.0543 860940.2 4
  105.0449 2037330.6 10
  105.0701 2290114.2 12
  106.0415 2011492.1 10
  107.0492 446844.1 2
  120.057 420774.5 2
  120.081 232859.6 1
  121.065 190190992 999
  133.0653 361368.4 1
  135.0807 2426810.2 12
  144.0568 208820.1 1
  146.0971 662893.6 3
  147.0807 1310870.5 6
  147.1042 479251.9 2
  148.0759 1705159.2 8
  158.0728 511845.1 2
  159.081 680704 3
  162.0917 270157.3 1
  163.0994 1046921.4 5
  173.0961 444981.6 2
  178.1233 293160.9 1
//

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