ACCESSION: EA265811
RECORD_TITLE: N,N-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; 60%; R=15000; [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 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: C15H23N1O2
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
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 15000
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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  67.0543 1 C5H7+ 67.0542 0.65
  69.0699 1 C5H9+ 69.0699 -0.1
  77.0387 1 C6H5+ 77.0386 1.08
  79.0543 1 C6H7+ 79.0542 0.67
  81.07 1 C6H9+ 81.0699 1.15
  91.0543 1 C7H7+ 91.0542 0.59
  93.0699 1 C7H9+ 93.0699 0.04
  105.0698 1 C8H9+ 105.0699 -0.83
  106.0414 1 C7H6O+ 106.0413 0.98
  107.0492 1 C7H7O+ 107.0491 0.46
  107.0856 1 C8H11+ 107.0855 0.59
  115.0538 1 C9H7+ 115.0542 -3.62
  117.0699 1 C9H9+ 117.0699 0.46
  119.0856 1 C9H11+ 119.0855 0.7
  121.0649 1 C8H9O+ 121.0648 1.06
  124.1121 1 C8H14N+ 124.1121 -0.05
  129.0697 1 C10H9+ 129.0699 -1.29
  132.0571 1 C9H8O+ 132.057 1.24
  133.0649 1 C9H9O+ 133.0648 1.12
  135.0804 1 C9H11O+ 135.0804 -0.08
  141.0695 1 C11H9+ 141.0699 -2.46
  144.0573 1 C10H8O+ 144.057 2.52
  145.065 1 C10H9O+ 145.0648 1.16
  147.0806 1 C10H11O+ 147.0804 0.94
  150.0915 1 C9H12NO+ 150.0913 1
  158.0726 1 C11H10O+ 158.0726 -0.17
  159.0805 1 C11H11O+ 159.0804 0.68
  160.0885 1 C11H12O+ 160.0883 1.4
  161.0962 1 C11H13O+ 161.0961 0.92
  173.0962 1 C12H13O+ 173.0961 0.8
  174.1039 1 C12H14O+ 174.1039 -0.32
  183.1168 1 C14H15+ 183.1168 -0.15
  187.1115 1 C13H15O+ 187.1117 -1.34
  215.1433 1 C15H19O+ 215.143 1.11
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  67.0543 4443.6 11
  69.0699 5408 13
  77.0387 3640.6 9
  79.0543 21184 53
  81.07 31661.1 80
  91.0543 38460.2 97
  93.0699 14156 35
  105.0698 3471.2 8
  106.0414 2182.9 5
  107.0492 2309.4 5
  107.0856 16216.7 41
  115.0538 2228.4 5
  117.0699 3622.2 9
  119.0856 5952.1 15
  121.0649 393845.6 999
  124.1121 4029.3 10
  129.0697 2478 6
  132.0571 13912.6 35
  133.0649 3530.6 8
  135.0804 22379.8 56
  141.0695 4636.6 11
  144.0573 2302.1 5
  145.065 3837.1 9
  147.0806 234873 595
  150.0915 3217.9 8
  158.0726 9554.9 24
  159.0805 57421.2 145
  160.0885 2310.9 5
  161.0962 6102.1 15
  173.0962 84096.4 213
  174.1039 2059.5 5
  183.1168 4477.2 11
  187.1115 3950.5 10
  215.1433 33955.9 86
