ACCESSION: EA103407
RECORD_TITLE: N-Desmethylvenlafaxine; LC-ESI-ITFT; MS2; 90%; 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 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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.3 min
AC$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)}
  67.0542 1 C5H7+ 67.0542 0.35
  77.0387 1 C6H5+ 77.0386 1.73
  78.0465 1 C6H6+ 78.0464 1.26
  79.0543 1 C6H7+ 79.0542 0.42
  81.0699 1 C6H9+ 81.0699 -0.33
  91.0542 1 C7H7+ 91.0542 -0.29
  93.0699 1 C7H9+ 93.0699 0.36
  105.0451 1 C6H5N2+ 105.0447 3.86
  105.07 1 C8H9+ 105.0699 1.36
  107.0489 1 C7H7O+ 107.0491 -2.53
  107.0859 1 C8H11+ 107.0855 3.3
  115.0541 1 C9H7+ 115.0542 -1.19
  117.0699 1 C9H9+ 117.0699 -0.06
  119.0599 1 C7H7N2+ 119.0604 -3.73
  119.0853 1 C9H11+ 119.0855 -2.16
  121.0648 1 C8H9O+ 121.0648 -0.26
  128.0618 1 C10H8+ 128.0621 -2.2
  129.0698 1 C10H9+ 129.0699 -0.52
  130.0779 1 C10H10+ 130.0777 1.22
  131.0489 1 C9H7O+ 131.0491 -1.54
  132.057 1 C9H8O+ 132.057 0.18
  135.0802 1 C9H11O+ 135.0804 -1.56
  141.0696 1 C11H9+ 141.0699 -1.96
  144.0568 1 C10H8O+ 144.057 -1.36
  145.0647 1 C10H9O+ 145.0648 -0.97
  146.0724 1 C10H10O+ 146.0726 -1.82
  147.0804 1 C10H11O+ 147.0804 -0.08
  148.0752 1 C9H10NO+ 148.0757 -3.65
  149.0831 1 C9H11NO+ 149.0835 -2.65
  158.0728 1 C11H10O+ 158.0726 1.1
  159.0803 1 C11H11O+ 159.0804 -0.89
  161.0964 1 C11H13O+ 161.0961 1.79
  173.0954 1 C12H13O+ 173.0961 -3.76
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  67.0542 23002.7 16
  77.0387 58012.3 42
  78.0465 26553 19
  79.0543 108261.2 78
  81.0699 145912.3 106
  91.0542 574005.8 418
  93.0699 35813.2 26
  105.0451 22991.4 16
  105.07 39301.7 28
  107.0489 62260 45
  107.0859 22908.5 16
  115.0541 83446.8 60
  117.0699 80381.9 58
  119.0599 20974 15
  119.0853 36274.4 26
  121.0648 1370451.5 999
  128.0618 29202.8 21
  129.0698 33849.9 24
  130.0779 17645.2 12
  131.0489 32313.8 23
  132.057 90097.4 65
  135.0802 53963.6 39
  141.0696 35403 25
  144.0568 59169.2 43
  145.0647 24360.8 17
  146.0724 19813.4 14
  147.0804 236869.7 172
  148.0752 55163.4 40
  149.0831 38706.6 28
  158.0728 124924.4 91
  159.0803 65462 47
  161.0964 17554.1 12
  173.0954 44585.2 32
