ACCESSION: MSBNK-Eawag-EQ339602
RECORD_TITLE: Venlafaxine N-Oxide; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3396

CH$NAME: Venlafaxine N-Oxide
CH$NAME: 2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₇NO₃
CH$EXACT_MASS: 293.19909
CH$SMILES: OC1(C(C2=CC=C(OC)C=C2)C[N+](C)(C)[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: CAS 1094598-37-4
CH$LINK: PUBCHEM CID:76559643
CH$LINK: INCHIKEY LASJEFFANGIOGZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90891489

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 294.206
MS$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 1.9.6

PK$SPLASH: splash10-00di-0920000000-bde5f408ad1d40fcd423
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.61
  62.06 C2H8NO+ 1 62.06 -0.33
  81.0697 C6H9+ 1 81.0699 -2.18
  99.0804 C6H11O+ 1 99.0804 -0.82
  121.0647 C8H9O+ 1 121.0648 -0.75
  122.0682 C3H10N2O3+ 1 122.0686 -3.47
  135.0804 C9H11O+ 1 135.0804 -0.53
  147.0804 C10H11O+ 1 147.0804 -0.42
  151.0755 C9H11O2+ 1 151.0754 0.75
  159.0805 C11H11O+ 1 159.0804 0.37
  163.099 C10H13NO+ 1 163.0992 -0.95
  173.0959 C12H13O+ 1 173.0961 -0.93
  178.1226 C11H16NO+ 1 178.1226 -0.34
  215.143 C15H19O+ 1 215.143 0.04
  233.1536 C15H21O2+ 1 233.1536 -0.16
  276.1959 C17H26NO2+ 1 276.1958 0.23
  294.2063 C17H28NO3+ 1 294.2064 -0.1
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  58.0651 3176248.2 1
  62.06 29454282 17
  81.0697 2158912.5 1
  99.0804 16374273 9
  121.0647 1636123904 999
  122.0682 2214464 1
  135.0804 31114626 18
  147.0804 11382454 6
  151.0755 1918470.5 1
  159.0805 2749570.8 1
  163.099 2273297.2 1
  173.0959 3516139.2 2
  178.1226 126208048 77
  215.143 105456400 64
  233.1536 46645900 28
  276.1959 10472453 6
  294.2063 341099424 208
//