ACCESSION: MSBNK-Eawag-EQ064506
RECORD_TITLE: Venlafaxine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0a4i-9400000000-9763935e9812b45adddb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 2.93
  58.0652 C3H8N+ 1 58.0651 2.14
  65.0386 C5H5+ 1 65.0386 0.98
  67.0543 C5H7+ 1 67.0542 1.69
  69.07 C5H9+ 1 69.0699 1.21
  77.0386 C6H5+ 1 77.0386 0.3
  78.0464 C6H6+ 1 78.0464 0.24
  79.0543 C6H7+ 1 79.0542 0.93
  81.07 C6H9+ 1 81.0699 1.15
  91.0543 C7H7+ 1 91.0542 0.81
  93.07 C7H9+ 1 93.0699 0.79
  95.0492 C6H7O+ 1 95.0491 0.51
  103.0544 C8H7+ 1 103.0542 1.78
  105.0449 C6H5N2+ 1 105.0447 1.48
  105.0699 C8H9+ 1 105.0699 0.32
  107.0492 C7H7O+ 1 107.0491 0.74
  107.0857 C8H11+ 1 107.0855 1.52
  109.0649 C7H9O+ 1 109.0648 1.09
  115.0543 C9H7+ 1 115.0542 0.46
  116.0621 C9H8+ 1 116.0621 0.76
  117.07 C9H9+ 1 117.0699 0.63
  119.0493 C8H7O+ 1 119.0491 1.5
  119.0604 C7H7N2+ 1 119.0604 0.13
  119.0856 C9H11+ 1 119.0855 0.87
  121.0649 C8H9O+ 1 121.0648 0.65
  128.0621 C10H8+ 1 128.0621 0.3
  129.0699 C10H9+ 1 129.0699 0.26
  131.0494 C9H7O+ 1 131.0491 1.67
  132.0571 C9H8O+ 1 132.057 1.01
  133.0649 C9H9O+ 1 133.0648 0.97
  135.0805 C9H11O+ 1 135.0804 0.73
  141.07 C11H9+ 1 141.0699 0.59
  142.0778 C11H10+ 1 142.0777 0.41
  143.0858 C11H11+ 1 143.0855 1.77
  144.0572 C10H8O+ 1 144.057 1.34
  145.065 C10H9O+ 1 145.0648 1.09
  146.0728 C10H10O+ 1 146.0726 1.12
  147.0806 C10H11O+ 1 147.0804 0.81
  148.0761 C9H10NO+ 1 148.0757 2.5
  155.0855 C12H11+ 1 155.0855 -0.04
  158.0727 C11H10O+ 1 158.0726 0.59
  159.0805 C11H11O+ 1 159.0804 0.43
  161.0959 C11H13O+ 1 161.0961 -1.06
  162.0914 C10H12NO+ 1 162.0913 0.61
  163.0994 C10H13NO+ 1 163.0992 1.19
  172.0886 C12H12O+ 1 172.0883 1.82
  173.0962 C12H13O+ 1 173.0961 0.8
  177.1157 C11H15NO+ 1 177.1148 4.99
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  56.0496 687221.2 1
  58.0652 484461246.6 999
  65.0386 3085113.1 6
  67.0543 2919103.3 6
  69.07 2752975.1 5
  77.0386 2148500.9 4
  78.0464 5941424.8 12
  79.0543 14582559.3 30
  81.07 15743353.3 32
  91.0543 75250780.1 155
  93.07 5031039.8 10
  95.0492 13372779 27
  103.0544 2027702 4
  105.0449 2552064.6 5
  105.0699 4489054.2 9
  107.0492 6737697.9 13
  107.0857 1433781.4 2
  109.0649 7566221 15
  115.0543 10081881.1 20
  116.0621 1746406.4 3
  117.07 6334324.8 13
  119.0493 945918.8 1
  119.0604 2356814.6 4
  119.0856 3370565.9 6
  121.0649 160668958 331
  128.0621 3724668.8 7
  129.0699 3464748.6 7
  131.0494 3356115.1 6
  132.0571 10781116.8 22
  133.0649 1861598.7 3
  135.0805 8504999.1 17
  141.07 4086484.9 8
  142.0778 772880.4 1
  143.0858 516363.3 1
  144.0572 6200950.9 12
  145.065 3731576.7 7
  146.0728 1318521.6 2
  147.0806 22797089.6 47
  148.0761 2799411.5 5
  155.0855 809179.6 1
  158.0727 12814925 26
  159.0805 8326173.6 17
  161.0959 1355352.6 2
  162.0914 6033125.5 12
  163.0994 1899043.3 3
  172.0886 745908 1
  173.0962 7835164.3 16
  177.1157 614371.9 1
//