ACCESSION: MSBNK-Eawag-EQ064505
RECORD_TITLE: Venlafaxine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0a4i-9500000000-43a71bea54c5b09c4c9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 2.93
  58.0653 C3H8N+ 1 58.0651 2.66
  65.0387 C5H5+ 1 65.0386 1.13
  67.0544 C5H7+ 1 67.0542 1.99
  69.07 C5H9+ 1 69.0699 1.64
  77.0386 C6H5+ 1 77.0386 0.56
  78.0465 C6H6+ 1 78.0464 1.39
  79.0543 C6H7+ 1 79.0542 1.43
  81.07 C6H9+ 1 81.0699 1.64
  91.0543 C7H7+ 1 91.0542 1.24
  93.07 C7H9+ 1 93.0699 0.89
  95.0493 C6H7O+ 1 95.0491 1.88
  103.0543 C8H7+ 1 103.0542 0.71
  105.07 C8H9+ 1 105.0699 1.65
  107.0493 C7H7O+ 1 107.0491 1.58
  107.0856 C8H11+ 1 107.0855 0.68
  109.0649 C7H9O+ 1 109.0648 1.27
  115.0543 C9H7+ 1 115.0542 0.64
  117.0701 C9H9+ 1 117.0699 1.82
  119.0492 C8H7O+ 1 119.0491 0.75
  119.0605 C7H7N2+ 1 119.0604 1.14
  119.0857 C9H11+ 1 119.0855 1.62
  121.0649 C8H9O+ 1 121.0648 1.23
  128.0622 C10H8+ 1 128.0621 0.85
  129.0701 C10H9+ 1 129.0699 1.88
  131.0494 C9H7O+ 1 131.0491 1.59
  132.0571 C9H8O+ 1 132.057 1.01
  133.0649 C9H9O+ 1 133.0648 0.74
  135.0806 C9H11O+ 1 135.0804 1.1
  141.0699 C11H9+ 1 141.0699 0.31
  143.0858 C11H11+ 1 143.0855 2.05
  144.0574 C10H8O+ 1 144.057 2.8
  145.0649 C10H9O+ 1 145.0648 0.82
  146.0728 C10H10O+ 1 146.0726 1.26
  147.0806 C10H11O+ 1 147.0804 1.15
  148.076 C9H10NO+ 1 148.0757 2.23
  155.0858 C12H11+ 1 155.0855 2.08
  158.0728 C11H10O+ 1 158.0726 1.29
  159.0806 C11H11O+ 1 159.0804 1.19
  161.0963 C11H13O+ 1 161.0961 1.42
  162.0913 C10H12NO+ 1 162.0913 -0.06
  163.0993 C10H13NO+ 1 163.0992 1.07
  172.0888 C12H12O+ 1 172.0883 3.04
  173.0964 C12H13O+ 1 173.0961 1.55
  174.1041 C12H14O+ 1 174.1039 1.28
  177.115 C11H15NO+ 1 177.1148 0.82
  178.1227 C11H16NO+ 1 178.1226 0.39
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  56.0496 649711.9 1
  58.0653 554173444.2 999
  65.0387 1373042.4 2
  67.0544 2455620.3 4
  69.07 4165836.1 7
  77.0386 688828.5 1
  78.0465 1690398.4 3
  79.0543 13707690 24
  81.07 14319099.6 25
  91.0543 41479888.3 74
  93.07 6893539.3 12
  95.0493 4420582 7
  103.0543 576563.4 1
  105.07 3571658.5 6
  107.0493 5488922.9 9
  107.0856 3138306.1 5
  109.0649 7825109.5 14
  115.0543 3462471.1 6
  117.0701 3950403.5 7
  119.0492 1313925.1 2
  119.0605 2036737.5 3
  119.0857 3214592.1 5
  121.0649 190599303.7 343
  128.0622 1353269.1 2
  129.0701 1848938 3
  131.0494 1508140.8 2
  132.0571 8007011.2 14
  133.0649 728993 1
  135.0806 11676663.4 21
  141.0699 2890969.5 5
  143.0858 695806.3 1
  144.0574 5354372.7 9
  145.0649 3462609.2 6
  146.0728 1404470.4 2
  147.0806 54648990.5 98
  148.076 787280.5 1
  155.0858 1457522.7 2
  158.0728 8656002.2 15
  159.0806 14953294.5 26
  161.0963 2078117.9 3
  162.0913 3433271.4 6
  163.0993 3670100.7 6
  172.0888 944836.3 1
  173.0964 19397060.2 34
  174.1041 815734.4 1
  177.115 2431079.5 4
  178.1227 1401262.4 2
//