ACCESSION: MSBNK-Eawag-EQ064503
RECORD_TITLE: Venlafaxine; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0a4i-9300000000-f28ae1a2451e218836c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 1.8
  67.0543 C5H7+ 1 67.0542 0.8
  69.0699 C5H9+ 1 69.0699 0.77
  79.0543 C6H7+ 1 79.0542 1.18
  81.0699 C6H9+ 1 81.0699 0.41
  91.0542 C7H7+ 1 91.0542 0.26
  93.0699 C7H9+ 1 93.0699 0.25
  107.0856 C8H11+ 1 107.0855 0.68
  109.0647 C7H9O+ 1 109.0648 -0.56
  121.0649 C8H9O+ 1 121.0648 0.48
  132.0571 C9H8O+ 1 132.057 0.94
  135.0805 C9H11O+ 1 135.0804 0.73
  147.0805 C10H11O+ 1 147.0804 0.33
  152.1435 C10H18N+ 1 152.1434 0.88
  158.0729 C11H10O+ 1 158.0726 1.6
  159.0805 C11H11O+ 1 159.0804 0.37
  161.0962 C11H13O+ 1 161.0961 0.61
  163.0992 C10H13NO+ 1 163.0992 0.46
  173.0961 C12H13O+ 1 173.0961 0.34
  177.1149 C11H15NO+ 1 177.1148 0.53
  178.123 C11H16NO+ 1 178.1226 1.74
  183.1168 C14H15+ 1 183.1168 0.13
  187.1121 C13H15O+ 1 187.1117 2.02
  215.1432 C15H19O+ 1 215.143 0.78
  260.2006 C17H26NO+ 1 260.2009 -1.27
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  58.0652 680029305.3 999
  67.0543 1930150.6 2
  69.0699 4133255.9 6
  79.0543 5918804 8
  81.0699 7440641.9 10
  91.0542 4881425.3 7
  93.0699 3261351 4
  107.0856 7312940.2 10
  109.0647 1334044.5 1
  121.0649 153356814.9 225
  132.0571 2471623.6 3
  135.0805 7590398.1 11
  147.0805 73975006.4 108
  152.1435 2147285.8 3
  158.0729 1537021.2 2
  159.0805 20506346.8 30
  161.0962 1941411.7 2
  163.0992 1952372.4 2
  173.0961 27765051.1 40
  177.1149 3952762.1 5
  178.123 3996206.8 5
  183.1168 1685686.9 2
  187.1121 1502754.7 2
  215.1432 33163873 48
  260.2006 6018895.1 8
//