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MassBank Record: MSBNK-Eawag_Additional_Specs-ET190203

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-ET190203
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$SPLASH: splash10-00di-0900000000-6fbca32a690014f628bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0388 C6H5+ 1 77.0386 3.55
  78.0464 C6H6+ 1 78.0464 0.36
  79.0545 C6H7+ 1 79.0542 3.33
  81.0702 C6H9+ 1 81.0699 3.62
  91.0545 C7H7+ 1 91.0542 3
  95.0492 C6H7O+ 1 95.0491 1.04
  99.0807 C6H11O+ 1 99.0804 2.31
  105.0698 C8H9+ 1 105.0699 -0.63
  106.0414 C7H6O+ 1 106.0413 0.6
  107.0858 C8H11+ 1 107.0855 2.46
  121.065 C8H9O+ 1 121.0648 2.14
  135.0807 C9H11O+ 1 135.0804 2.06
  147.0808 C10H11O+ 1 147.0804 2.57
  147.1045 C10H13N+ 1 147.1043 2.03
  151.0754 C9H11O2+ 1 151.0754 0.49
  159.0807 C11H11O+ 1 159.0804 1.69
  163.0995 C10H13NO+ 1 163.0992 2.24
  173.0965 C12H13O+ 1 173.0961 2.13
  178.1231 C11H16NO+ 1 178.1226 2.3
  215.1437 C15H19O+ 1 215.143 2.87
  294.2076 C17H28NO3+ 1 294.2064 4.15
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  77.0388 310655.8 1
  78.0464 552814.2 2
  79.0545 420096.5 1
  81.0702 2067297.4 9
  91.0545 858444.5 3
  95.0492 535858.9 2
  99.0807 4134367.2 18
  105.0698 454816.6 2
  106.0414 294124.2 1
  107.0858 413379.4 1
  121.065 224212224 999
  135.0807 6379946.5 28
  147.0808 3408418.2 15
  147.1045 692305.1 3
  151.0754 284031.7 1
  159.0807 1266960.6 5
  163.0995 2313795.8 10
  173.0965 1301640.4 5
  178.1231 7678879 34
  215.1437 2896583.5 12
  294.2076 411841.1 1
//

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