ACCESSION: MSBNK-Eawag-EQ064502
RECORD_TITLE: Venlafaxine; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 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$EXACT_MASS: 277.20418
CH$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$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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$FOCUSED_ION: BASE_PEAK 278.2118
MS$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 1.9.6

PK$SPLASH: splash10-0a4i-9140000000-0b22aeda0f56bf825768
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 2.14
  79.0543 C6H7+ 1 79.0542 0.55
  81.0699 C6H9+ 1 81.0699 0.66
  107.0857 C8H11+ 1 107.0855 1.24
  121.0649 C8H9O+ 1 121.0648 0.65
  135.0804 C9H11O+ 1 135.0804 -0.16
  147.0805 C10H11O+ 1 147.0804 0.74
  152.1435 C10H18N+ 1 152.1434 0.82
  159.0806 C11H11O+ 1 159.0804 0.81
  173.0963 C12H13O+ 1 173.0961 1.26
  178.1228 C11H16NO+ 1 178.1226 1.12
  215.1434 C15H19O+ 1 215.143 1.53
  260.2011 C17H26NO+ 1 260.2009 0.88
  278.2116 C17H28NO2+ 1 278.2115 0.56
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  58.0652 695433744.1 999
  79.0543 794250.5 1
  81.0699 1720734.2 2
  107.0857 3963928.4 5
  121.0649 83419572.9 119
  135.0804 2307036.4 3
  147.0805 31795224 45
  152.1435 3103516 4
  159.0806 7353302 10
  173.0963 7001520 10
  178.1228 1319792.5 1
  215.1434 93741325.3 134
  260.2011 159456278.3 229
  278.2116 57042609.6 81
//