ACCESSION: MSBNK-Eawag-EA064510
RECORD_TITLE: Venlafaxine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0a4i-9620000000-ab905f15470a13b750c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 1.11
  79.0543 C6H7+ 1 79.0542 0.67
  81.07 C6H9+ 1 81.0699 1.03
  91.0544 C7H7+ 1 91.0542 1.57
  93.07 C7H9+ 1 93.0699 1.65
  107.0856 C8H11+ 1 107.0855 0.59
  121.0649 C8H9O+ 1 121.0648 1.06
  132.057 C9H8O+ 1 132.057 -0.12
  135.0805 C9H11O+ 1 135.0804 0.14
  147.0806 C10H11O+ 1 147.0804 0.81
  152.1433 C10H18N+ 1 152.1434 -0.76
  159.0805 C11H11O+ 1 159.0804 0.68
  161.0965 C11H13O+ 1 161.0961 2.35
  173.0961 C12H13O+ 1 173.0961 0.34
  177.115 C11H15NO+ 1 177.1148 1.04
  178.1228 C11H16NO+ 1 178.1226 1.12
  183.1168 C14H15+ 1 183.1168 -0.04
  215.1432 C15H19O+ 1 215.143 0.69
  260.2007 C17H26NO+ 1 260.2009 -0.66
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  58.0652 4085181.3 999
  79.0543 51141.5 12
  81.07 42364.5 10
  91.0544 45357.4 11
  93.07 34826.5 8
  107.0856 59481.3 14
  121.0649 1394247.4 340
  132.057 46919.7 11
  135.0805 83454 20
  147.0806 775075.8 189
  152.1433 36785.4 8
  159.0805 178586.4 43
  161.0965 17431.3 4
  173.0961 232052 56
  177.115 19657.9 4
  178.1228 41888.5 10
  183.1168 27660.2 6
  215.1432 819020.1 200
  260.2007 239859.5 58
//