ACCESSION: MSBNK-Eawag-EA064505
RECORD_TITLE: Venlafaxine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0ab9-8900000000-6e9f54b654899b486e4d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 1.8
  79.0543 C6H7+ 1 79.0542 1.56
  81.0701 C6H9+ 1 81.0699 2.75
  91.0545 C7H7+ 1 91.0542 3.22
  93.0701 C7H9+ 1 93.0699 2.29
  107.0858 C8H11+ 1 107.0855 2.46
  121.065 C8H9O+ 1 121.0648 2.05
  132.0575 C9H8O+ 1 132.057 3.81
  135.0806 C9H11O+ 1 135.0804 1.25
  147.0807 C10H11O+ 1 147.0804 1.83
  159.0807 C11H11O+ 1 159.0804 1.88
  161.0957 C11H13O+ 1 161.0961 -2.18
  173.0963 C12H13O+ 1 173.0961 1.38
  177.1148 C11H15NO+ 1 177.1148 0.08
  178.1227 C11H16NO+ 1 178.1226 0.56
  183.1175 C14H15+ 1 183.1168 3.51
  215.1434 C15H19O+ 1 215.143 1.81
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  58.0652 4440344.7 999
  79.0543 128230.6 28
  81.0701 150426 33
  91.0545 147685.1 33
  93.0701 60117.6 13
  107.0858 93308.5 20
  121.065 2446474.2 550
  132.0575 91879.2 20
  135.0806 145584.1 32
  147.0807 1244587.5 280
  159.0807 293022.9 65
  161.0957 33265.2 7
  173.0963 434558.4 97
  177.1148 75521.8 16
  178.1227 38041.6 8
  183.1175 34719.7 7
  215.1434 177607.6 39
//