ACCESSION: MSBNK-Eawag_Additional_Specs-ET190201
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$SPLASH: splash10-0006-0290000000-d4436a0c35276a511ca2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0649 C8H9O+ 1 121.0648 1.23
  135.0807 C9H11O+ 1 135.0804 2.06
  147.0802 C10H11O+ 1 147.0804 -1.51
  178.123 C11H16NO+ 1 178.1226 2.19
  215.1435 C15H19O+ 1 215.143 2.22
  233.1542 C15H21O2+ 1 233.1536 2.5
  276.1963 C17H26NO2+ 1 276.1958 1.68
  294.2069 C17H28NO3+ 1 294.2064 1.77
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  121.0649 51691560 245
  135.0807 936449.8 4
  147.0802 228884.1 1
  178.123 5062074 24
  215.1435 4955177.5 23
  233.1542 8987436 42
  276.1963 1547614.2 7
  294.2069 210358768 999
//