ACCESSION: MSBNK-Eawag-EA064511
RECORD_TITLE: Venlafaxine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0ab9-8900000000-52ec7a86d35dbbd47681
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 1.28
  69.0698 C5H9+ 1 69.0699 -0.53
  77.0384 C6H5+ 1 77.0386 -2.16
  79.0542 C6H7+ 1 79.0542 0.3
  81.0699 C6H9+ 1 81.0699 0.78
  91.0543 C7H7+ 1 91.0542 1.03
  93.07 C7H9+ 1 93.0699 1.11
  107.0492 C7H7O+ 1 107.0491 0.36
  107.0856 C8H11+ 1 107.0855 0.4
  119.0607 C7H7N2+ 1 119.0604 2.82
  121.0649 C8H9O+ 1 121.0648 1.23
  132.0573 C9H8O+ 1 132.057 2.68
  135.0806 C9H11O+ 1 135.0804 0.88
  144.057 C10H8O+ 1 144.057 0.37
  145.0645 C10H9O+ 1 145.0648 -1.66
  147.0806 C10H11O+ 1 147.0804 0.81
  152.1438 C10H18N+ 1 152.1434 3.12
  158.0725 C11H10O+ 1 158.0726 -0.67
  159.0805 C11H11O+ 1 159.0804 0.31
  161.0964 C11H13O+ 1 161.0961 1.79
  163.099 C10H13NO+ 1 163.0992 -1.26
  173.0963 C12H13O+ 1 173.0961 1.03
  177.1149 C11H15NO+ 1 177.1148 0.25
  178.1227 C11H16NO+ 1 178.1226 0.39
  215.1434 C15H19O+ 1 215.143 1.48
  278.2108 C17H28NO2+ 1 278.2115 -2.36
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  58.0652 3218007.1 999
  69.0698 25271.7 7
  77.0384 12716.6 3
  79.0542 87655.3 27
  81.0699 96428.9 29
  91.0543 126579.1 39
  93.07 55124.3 17
  107.0492 16628.5 5
  107.0856 62868.3 19
  119.0607 14294.7 4
  121.0649 1760506.7 546
  132.0573 52760 16
  135.0806 124220.8 38
  144.057 16129 5
  145.0645 18386.9 5
  147.0806 869595.8 269
  152.1438 36505.4 11
  158.0725 30954.5 9
  159.0805 208769.1 64
  161.0964 32005 9
  163.099 37824 11
  173.0963 317896.9 98
  177.1149 39319.7 12
  178.1227 27073.2 8
  215.1434 129763.5 40
  278.2108 12215 3
//