ACCESSION: MSBNK-Eawag-EA064506
RECORD_TITLE: Venlafaxine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 645

CH$NAME: Venlafaxine
CH$NAME: 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]-1-cyclohexanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₇NO₂
CH$EXACT_MASS: 277.2042
CH$SMILES: CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
CH$IUPAC: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
CH$LINK: CAS 93413-69-5
CH$LINK: CHEBI 9943
CH$LINK: HMDB HMDB05016
CH$LINK: KEGG C07187
CH$LINK: PUBCHEM CID:5656
CH$LINK: INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5454
CH$LINK: COMPTOX DTXSID6023737

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 6.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 278.2126
MS$FOCUSED_ION: PRECURSOR_M/Z 278.2115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0ab9-9800000000-d762b2d7edeba1e12b28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 0.76
  67.0544 C5H7+ 1 67.0542 2.44
  69.0699 C5H9+ 1 69.0699 0.63
  77.0386 C6H5+ 1 77.0386 0.17
  79.0544 C6H7+ 1 79.0542 2.07
  81.0701 C6H9+ 1 81.0699 2.75
  91.0543 C7H7+ 1 91.0542 0.48
  93.0696 C7H9+ 1 93.0699 -3.4
  105.07 C8H9+ 1 105.0699 1.08
  107.0855 C8H11+ 1 107.0855 0.03
  117.0696 C9H9+ 1 117.0699 -1.94
  119.0852 C9H11+ 1 119.0855 -2.91
  121.0649 C8H9O+ 1 121.0648 1.06
  132.0569 C9H8O+ 1 132.057 -0.8
  135.0805 C9H11O+ 1 135.0804 0.51
  144.0569 C10H8O+ 1 144.057 -0.53
  147.0805 C10H11O+ 1 147.0804 0.74
  158.0729 C11H10O+ 1 158.0726 1.79
  159.0804 C11H11O+ 1 159.0804 -0.2
  161.0964 C11H13O+ 1 161.0961 1.85
  162.0917 C10H12NO+ 1 162.0913 1.97
  173.0963 C12H13O+ 1 173.0961 0.97
  177.1148 C11H15NO+ 1 177.1148 -0.2
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  58.0652 3858862 999
  67.0544 23759.1 6
  69.0699 37338.8 9
  77.0386 37758.5 9
  79.0544 126294.2 32
  81.0701 183961.8 47
  91.0543 408492 105
  93.0696 55577.7 14
  105.07 50384.5 13
  107.0855 33997.7 8
  117.0696 41946.7 10
  119.0852 40837.2 10
  121.0649 2571843.9 665
  132.0569 94195.5 24
  135.0805 132714.6 34
  144.0569 39886.2 10
  147.0805 864485.9 223
  158.0729 111947.4 28
  159.0804 209053.6 54
  161.0964 29084.3 7
  162.0917 51245.9 13
  173.0963 243254.3 62
  177.1148 29920.2 7
//