ACCESSION: MSBNK-Eawag-EA064507
RECORD_TITLE: Venlafaxine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-0ab9-9700000000-2b8ebcefcf1274550d32
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 1.28
  77.0387 C6H5+ 1 77.0386 1.86
  78.0465 C6H6+ 1 78.0464 1.65
  79.0543 C6H7+ 1 79.0542 0.67
  81.07 C6H9+ 1 81.0699 1.27
  91.0544 C7H7+ 1 91.0542 1.46
  93.0703 C7H9+ 1 93.0699 4.33
  105.0703 C8H9+ 1 105.0699 3.65
  106.0414 C7H6O+ 1 106.0413 0.88
  107.0494 C7H7O+ 1 107.0491 2.51
  115.0543 C9H7+ 1 115.0542 0.64
  117.0699 C9H9+ 1 117.0699 -0.23
  119.0859 C9H11+ 1 119.0855 3.55
  121.065 C8H9O+ 1 121.0648 1.56
  128.062 C10H8+ 1 128.0621 -0.64
  129.0705 C10H9+ 1 129.0699 4.67
  132.0571 C9H8O+ 1 132.057 1.01
  135.0804 C9H11O+ 1 135.0804 -0.16
  141.0703 C11H9+ 1 141.0699 3.28
  144.0575 C10H8O+ 1 144.057 3.84
  146.0725 C10H10O+ 1 146.0726 -1.14
  147.0807 C10H11O+ 1 147.0804 1.76
  158.0728 C11H10O+ 1 158.0726 1.35
  159.0807 C11H11O+ 1 159.0804 1.5
  162.0916 C10H12NO+ 1 162.0913 1.35
  173.096 C12H13O+ 1 173.0961 -0.24
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  58.0652 3396907.2 999
  77.0387 83516.2 24
  78.0465 41311.7 12
  79.0543 160151.7 47
  81.07 192274 56
  91.0544 779513.9 229
  93.0703 34474.8 10
  105.0703 52539.3 15
  106.0414 27439.3 8
  107.0494 72591 21
  115.0543 119356.9 35
  117.0699 69041.3 20
  119.0859 42058.7 12
  121.065 2310633 679
  128.062 37567.7 11
  129.0705 31607.9 9
  132.0571 130845.3 38
  135.0804 69450.2 20
  141.0703 34696.6 10
  144.0575 68897.8 20
  146.0725 22527.4 6
  147.0807 300289.8 88
  158.0728 106724.6 31
  159.0807 107108.7 31
  162.0916 97729 28
  173.096 100148.4 29
//