ACCESSION: MSBNK-Eawag-EA265805
RECORD_TITLE: N,N-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 60%; 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 2658

CH$NAME: N,N-Didesmethylvenlafaxine
CH$NAME: 1-[2-Amino-1-(4-methoxyphenyl)ethyl]cyclohexanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₃NO₂
CH$EXACT_MASS: 249.1729
CH$SMILES: OC2(C(c1ccc(OC)cc1)CN)CCCCC2
CH$IUPAC: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3
CH$LINK: CAS 93413-77-5
CH$LINK: CHEBI 261155
CH$LINK: PUBCHEM CID:9795857
CH$LINK: INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7971623
CH$LINK: COMPTOX DTXSID50891440

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 6.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 250.1814
MS$FOCUSED_ION: PRECURSOR_M/Z 250.1802
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$SPLASH: splash10-00dj-1900000000-864dc41537914668df01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0545 C5H7+ 1 67.0542 3.93
  69.07 C5H9+ 1 69.0699 1.06
  79.0543 C6H7+ 1 79.0542 1.05
  81.0699 C6H9+ 1 81.0699 0.66
  91.0543 C7H7+ 1 91.0542 0.48
  93.07 C7H9+ 1 93.0699 1.32
  105.0702 C8H9+ 1 105.0699 3.08
  107.0487 C7H7O+ 1 107.0491 -3.84
  107.0857 C8H11+ 1 107.0855 1.24
  117.0701 C9H9+ 1 117.0699 2.25
  119.0605 C7H7N2+ 1 119.0604 0.72
  119.085 C9H11+ 1 119.0855 -4.09
  121.065 C8H9O+ 1 121.0648 1.39
  124.1122 C8H14N+ 1 124.1121 0.84
  132.0572 C9H8O+ 1 132.057 1.69
  133.0652 C9H9O+ 1 133.0648 2.85
  135.0805 C9H11O+ 1 135.0804 0.51
  144.0574 C10H8O+ 1 144.057 2.94
  145.0651 C10H9O+ 1 145.0648 2.2
  147.0806 C10H11O+ 1 147.0804 1.21
  150.0917 C9H12NO+ 1 150.0913 2.4
  158.0728 C11H10O+ 1 158.0726 1.23
  159.0807 C11H11O+ 1 159.0804 1.37
  160.0875 C11H12O+ 1 160.0883 -4.91
  161.0966 C11H13O+ 1 161.0961 3.16
  173.0963 C12H13O+ 1 173.0961 1.26
  174.1038 C12H14O+ 1 174.1039 -0.9
  183.1167 C14H15+ 1 183.1168 -0.58
  215.1434 C15H19O+ 1 215.143 1.53
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  67.0545 6012.3 7
  69.07 15342.4 19
  79.0543 36681.2 46
  81.0699 69201.3 87
  91.0543 97129.2 123
  93.07 31651 40
  105.0702 5966.3 7
  107.0487 7681.6 9
  107.0857 33815 42
  117.0701 6462.2 8
  119.0605 9704.5 12
  119.085 7785.3 9
  121.065 787584.8 999
  124.1122 6332.4 8
  132.0572 33566.2 42
  133.0652 5463 6
  135.0805 55046 69
  144.0574 8148.1 10
  145.0651 6393.1 8
  147.0806 487487.4 618
  150.0917 8920.7 11
  158.0728 19142.3 24
  159.0807 119391.3 151
  160.0875 4941.7 6
  161.0966 13229.2 16
  173.0963 144814.3 183
  174.1038 6297.8 7
  183.1167 10524.7 13
  215.1434 52779 66
//