ACCESSION: EA265813
RECORD_TITLE: N,N-Didesmethylvenlafaxine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 250.1814
MS$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$ANNOTATION: m/z num {formula mass error(ppm)}
  67.0543 1 C5H7+ 67.0542 0.65
  69.07 1 C5H9+ 69.0699 1.5
  77.0386 1 C6H5+ 77.0386 0.3
  78.0464 1 C6H6+ 78.0464 -0.28
  79.0542 1 C6H7+ 79.0542 0.3
  81.0699 1 C6H9+ 81.0699 0.66
  91.0543 1 C7H7+ 91.0542 0.59
  93.0699 1 C7H9+ 93.0699 0.36
  103.0543 1 C8H7+ 103.0542 0.42
  104.0622 1 C8H8+ 104.0621 1.81
  105.0447 1 C6H5N2+ 105.0447 0.15
  105.0699 1 C8H9+ 105.0699 0.41
  106.0411 1 C7H6O+ 106.0413 -1.66
  107.0492 1 C7H7O+ 107.0491 0.18
  115.0543 1 C9H7+ 115.0542 0.29
  116.0621 1 C9H8+ 116.0621 0.5
  117.0699 1 C9H9+ 117.0699 0.11
  119.0604 1 C7H7N2+ 119.0604 0.21
  119.0855 1 C9H11+ 119.0855 0.11
  121.0649 1 C8H9O+ 121.0648 0.57
  128.0622 1 C10H8+ 128.0621 0.77
  129.0699 1 C10H9+ 129.0699 -0.13
  131.0491 1 C9H7O+ 131.0491 0.07
  132.057 1 C9H8O+ 132.057 -0.12
  133.0648 1 C9H9O+ 133.0648 -0.01
  135.0805 1 C9H11O+ 135.0804 0.06
  141.0699 1 C11H9+ 141.0699 0.45
  144.057 1 C10H8O+ 144.057 0.1
  145.0648 1 C10H9O+ 145.0648 0.2
  146.0728 1 C10H10O+ 146.0726 0.98
  147.0805 1 C10H11O+ 147.0804 0.26
  155.0607 1 C10H7N2+ 155.0604 2.36
  158.0726 1 C11H10O+ 158.0726 0.09
  159.0805 1 C11H11O+ 159.0804 0.43
  161.096 1 C11H13O+ 161.0961 -0.69
  173.0961 1 C12H13O+ 173.0961 0.16
  232.1787 1 C11H24N2O3+ 232.1781 2.39
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  67.0543 1674.4 7
  69.07 1431.7 6
  77.0386 6377.5 29
  78.0464 4092.8 19
  79.0542 17546.9 82
  81.0699 17041.1 79
  91.0543 97638.6 457
  93.0699 5487 25
  103.0543 2077 9
  104.0622 3897 18
  105.0447 4348.3 20
  105.0699 4923.9 23
  106.0411 2460.1 11
  107.0492 7142.6 33
  115.0543 14603 68
  116.0621 3034.6 14
  117.0699 10643.3 49
  119.0604 1726.1 8
  119.0855 6548.5 30
  121.0649 213095.4 999
  128.0622 5426.6 25
  129.0699 5454.9 25
  131.0491 5844.7 27
  132.057 14270.4 66
  133.0648 2794.6 13
  135.0805 5624.7 26
  141.0699 4522.4 21
  144.057 11353 53
  145.0648 4664.7 21
  146.0728 3112.8 14
  147.0805 37828.9 177
  155.0607 1807.2 8
  158.0726 15926.8 74
  159.0805 13267.3 62
  161.096 1756.2 8
  173.0961 6613.1 31
  232.1787 1559.2 7
