ACCESSION: EA064505
RECORD_TITLE: Venlafaxine; LC-ESI-ITFT; MS2; 60%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  58.0652 1 C3H8N+ 58.0651 1.8
  79.0543 1 C6H7+ 79.0542 1.56
  81.0701 1 C6H9+ 81.0699 2.75
  91.0545 1 C7H7+ 91.0542 3.22
  93.0701 1 C7H9+ 93.0699 2.29
  107.0858 1 C8H11+ 107.0855 2.46
  121.065 1 C8H9O+ 121.0648 2.05
  132.0575 1 C9H8O+ 132.057 3.81
  135.0806 1 C9H11O+ 135.0804 1.25
  147.0807 1 C10H11O+ 147.0804 1.83
  159.0807 1 C11H11O+ 159.0804 1.88
  161.0957 1 C11H13O+ 161.0961 -2.18
  173.0963 1 C12H13O+ 173.0961 1.38
  177.1148 1 C11H15NO+ 177.1148 0.08
  178.1227 1 C11H16NO+ 178.1226 0.56
  183.1175 1 C14H15+ 183.1168 3.51
  215.1434 1 C15H19O+ 215.143 1.81
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  58.0652 4440344.7 999
  79.0543 128230.6 28
  81.0701 150426 33
  91.0545 147685.1 33
  93.0701 60117.6 13
  107.0858 93308.5 20
  121.065 2446474.2 550
  132.0575 91879.2 20
  135.0806 145584.1 32
  147.0807 1244587.5 280
  159.0807 293022.9 65
  161.0957 33265.2 7
  173.0963 434558.4 97
  177.1148 75521.8 16
  178.1227 38041.6 8
  183.1175 34719.7 7
  215.1434 177607.6 39
