ACCESSION: MSBNK-Eawag-EA064513
RECORD_TITLE: Venlafaxine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0ab9-9700000000-062f05f9fe2a1540985c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 0.94
  67.0543 C5H7+ 1 67.0542 0.8
  69.0699 C5H9+ 1 69.0699 0.92
  77.0386 C6H5+ 1 77.0386 0.43
  78.0464 C6H6+ 1 78.0464 0.36
  79.0543 C6H7+ 1 79.0542 0.55
  81.0699 C6H9+ 1 81.0699 0.66
  91.0543 C7H7+ 1 91.0542 0.81
  93.07 C7H9+ 1 93.0699 1
  105.0699 C8H9+ 1 105.0699 0.13
  106.0415 C7H6O+ 1 106.0413 1.73
  107.0491 C7H7O+ 1 107.0491 0.08
  107.0856 C8H11+ 1 107.0855 0.78
  115.0543 C9H7+ 1 115.0542 0.72
  117.07 C9H9+ 1 117.0699 0.97
  119.0605 C7H7N2+ 1 119.0604 0.97
  119.0856 C9H11+ 1 119.0855 0.87
  121.0649 C8H9O+ 1 121.0648 0.82
  128.0621 C10H8+ 1 128.0621 0.06
  129.0699 C10H9+ 1 129.0699 0.03
  132.0571 C9H8O+ 1 132.057 0.63
  135.0806 C9H11O+ 1 135.0804 1.1
  141.0698 C11H9+ 1 141.0699 -0.33
  144.0571 C10H8O+ 1 144.057 1
  145.065 C10H9O+ 1 145.0648 1.23
  146.0726 C10H10O+ 1 146.0726 -0.39
  147.0805 C10H11O+ 1 147.0804 0.4
  155.0606 C10H7N2+ 1 155.0604 1.2
  158.0727 C11H10O+ 1 158.0726 0.72
  159.0805 C11H11O+ 1 159.0804 0.49
  162.0914 C10H12NO+ 1 162.0913 0.06
  163.0992 C10H13NO+ 1 163.0992 0.4
  173.096 C12H13O+ 1 173.0961 -0.7
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  58.0652 2199794 999
  67.0543 10473.8 4
  69.0699 12413.8 5
  77.0386 33851.1 15
  78.0464 17282.2 7
  79.0543 119120.8 54
  81.0699 86234.2 39
  91.0543 487173.3 221
  93.07 29447.3 13
  105.0699 37154.1 16
  106.0415 10727.3 4
  107.0491 32684.8 14
  107.0856 12105 5
  115.0543 55324.9 25
  117.07 45317.8 20
  119.0605 15171.1 6
  119.0856 25192.4 11
  121.0649 1498749.9 680
  128.0621 21217.5 9
  129.0699 18420.8 8
  132.0571 82500.5 37
  135.0806 47196.5 21
  141.0698 22705.5 10
  144.0571 32608.7 14
  145.065 20052.4 9
  146.0726 13293.5 6
  147.0805 171160.7 77
  155.0606 17910.9 8
  158.0727 92568.5 42
  159.0805 58617.1 26
  162.0914 35714.5 16
  163.0992 20103.8 9
  173.096 48668.3 22
//