ACCESSION: MSBNK-Eawag-EA064512
RECORD_TITLE: Venlafaxine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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 15000
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$SPLASH: splash10-0ab9-9800000000-7a7cc5b11e1a30499063
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 1.28
  67.0545 C5H7+ 1 67.0542 3.78
  69.0699 C5H9+ 1 69.0699 0.92
  77.0387 C6H5+ 1 77.0386 1.6
  79.0543 C6H7+ 1 79.0542 1.05
  81.0699 C6H9+ 1 81.0699 0.78
  91.0543 C7H7+ 1 91.0542 0.81
  93.07 C7H9+ 1 93.0699 1.22
  105.0699 C8H9+ 1 105.0699 0.6
  106.0416 C7H6O+ 1 106.0413 2.58
  107.0493 C7H7O+ 1 107.0491 1.48
  107.0856 C8H11+ 1 107.0855 0.59
  115.0543 C9H7+ 1 115.0542 0.99
  117.0701 C9H9+ 1 117.0699 1.82
  119.0602 C7H7N2+ 1 119.0604 -1.13
  119.0857 C9H11+ 1 119.0855 1.71
  121.0649 C8H9O+ 1 121.0648 1.23
  132.057 C9H8O+ 1 132.057 -0.12
  135.0805 C9H11O+ 1 135.0804 0.51
  141.0696 C11H9+ 1 141.0699 -1.61
  144.0573 C10H8O+ 1 144.057 2.11
  145.0648 C10H9O+ 1 145.0648 -0.15
  147.0806 C10H11O+ 1 147.0804 0.94
  155.0608 C10H7N2+ 1 155.0604 3
  158.0727 C11H10O+ 1 158.0726 0.59
  159.0806 C11H11O+ 1 159.0804 1.12
  161.0963 C11H13O+ 1 161.0961 1.48
  162.0915 C10H12NO+ 1 162.0913 1.23
  163.099 C10H13NO+ 1 163.0992 -1.2
  173.0963 C12H13O+ 1 173.0961 1.03
  177.1147 C11H15NO+ 1 177.1148 -0.43
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  58.0652 2741155.8 999
  67.0545 14706.5 5
  69.0699 20381.9 7
  77.0387 30256.5 11
  79.0543 105152.3 38
  81.0699 112266.8 40
  91.0543 279910.9 102
  93.07 41294.2 15
  105.0699 24449.6 8
  106.0416 16974.7 6
  107.0493 27394.8 9
  107.0856 34102.1 12
  115.0543 18656.6 6
  117.0701 27463.5 10
  119.0602 20401.8 7
  119.0857 14934.2 5
  121.0649 1747337.8 636
  132.057 72280.6 26
  135.0805 89195.6 32
  141.0696 25223.8 9
  144.0573 41210.7 15
  145.0648 17397.9 6
  147.0806 558025.8 203
  155.0608 13871.8 5
  158.0727 70972.4 25
  159.0806 96980.7 35
  161.0963 19916.5 7
  162.0915 42054.5 15
  163.099 29297.1 10
  173.0963 142343.1 51
  177.1147 26677.1 9
//