ACCESSION: EA103413
RECORD_TITLE: N-Desmethylvenlafaxine; LC-ESI-ITFT; MS2; 90%; R=30000; [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 1034
CH$NAME: N-Desmethylvenlafaxine
CH$NAME: 1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]-1-cyclohexanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H25N1O2
CH$EXACT_MASS: 263.1885
CH$SMILES: CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
CH$IUPAC: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
CH$LINK: CAS 149289-30-5
CH$LINK: PUBCHEM CID:3501942
CH$LINK: INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2741972
AC$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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 264.1967
MS$FOCUSED_ION: PRECURSOR_M/Z 264.1958
MS$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)}
  67.0543 1 C5H7+ 67.0542 0.5
  69.0699 1 C5H9+ 69.0699 -0.1
  77.0386 1 C6H5+ 77.0386 -0.09
  78.0465 1 C6H6+ 78.0464 0.88
  79.0542 1 C6H7+ 79.0542 0.04
  81.0699 1 C6H9+ 81.0699 0.04
  91.0542 1 C7H7+ 91.0542 0.15
  93.0699 1 C7H9+ 93.0699 0.36
  105.0448 1 C6H5N2+ 105.0447 1.1
  105.0698 1 C8H9+ 105.0699 -0.35
  107.0491 1 C7H7O+ 107.0491 0.08
  107.0855 1 C8H11+ 107.0855 -0.53
  115.0542 1 C9H7+ 115.0542 -0.06
  117.0699 1 C9H9+ 117.0699 0.03
  119.0604 1 C7H7N2+ 119.0604 -0.12
  119.0855 1 C9H11+ 119.0855 -0.31
  121.0648 1 C8H9O+ 121.0648 0.24
  128.062 1 C10H8+ 128.0621 -0.48
  129.0698 1 C10H9+ 129.0699 -0.83
  130.0775 1 C10H10+ 130.0777 -1.63
  131.0491 1 C9H7O+ 131.0491 0.07
  132.057 1 C9H8O+ 132.057 0.03
  135.0804 1 C9H11O+ 135.0804 -0.53
  141.0698 1 C11H9+ 141.0699 -0.26
  144.0569 1 C10H8O+ 144.057 -0.32
  145.0647 1 C10H9O+ 145.0648 -0.35
  146.0724 1 C10H10O+ 146.0726 -1.34
  147.0804 1 C10H11O+ 147.0804 -0.15
  148.0756 1 C9H10NO+ 148.0757 -0.41
  149.0835 1 C9H11NO+ 149.0835 -0.3
  155.0861 1 C12H11+ 155.0855 3.89
  158.0726 1 C11H10O+ 158.0726 -0.36
  159.0804 1 C11H11O+ 159.0804 -0.07
  163.0994 1 C10H13NO+ 163.0992 1.5
  173.0959 1 C12H13O+ 173.0961 -0.82
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  67.0543 10424.4 13
  69.0699 7947.4 9
  77.0386 32847.5 41
  78.0465 12184.9 15
  79.0542 61851.1 77
  81.0699 85306.2 106
  91.0542 317390.9 397
  93.0699 12343.4 15
  105.0448 8526.5 10
  105.0698 21304.2 26
  107.0491 27642 34
  107.0855 6824.5 8
  115.0542 48631.1 60
  117.0699 38576.6 48
  119.0604 9131.9 11
  119.0855 16283.7 20
  121.0648 797070.5 999
  128.062 20471.2 25
  129.0698 13659.2 17
  130.0775 4539.8 5
  131.0491 18259.2 22
  132.057 53340.6 66
  135.0804 34303.6 42
  141.0698 14085.6 17
  144.0569 31417.3 39
  145.0647 19549.2 24
  146.0724 9636 12
  147.0804 144954.1 181
  148.0756 26636.3 33
  149.0835 24997 31
  155.0861 5278.8 6
  158.0726 64019.4 80
  159.0804 49161.7 61
  163.0994 6152.4 7
  173.0959 28523.4 35
