ACCESSION: EA265807
RECORD_TITLE: N,N-Didesmethylvenlafaxine; 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 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 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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  67.0542 1 C5H7+ 67.0542 0.2
  77.0387 1 C6H5+ 77.0386 1.47
  78.0465 1 C6H6+ 78.0464 1
  79.0542 1 C6H7+ 79.0542 0.3
  81.0699 1 C6H9+ 81.0699 0.66
  91.0543 1 C7H7+ 91.0542 0.37
  93.0699 1 C7H9+ 93.0699 -0.07
  103.0547 1 C8H7+ 103.0542 4.59
  104.062 1 C8H8+ 104.0621 -0.59
  105.0444 1 C6H5N2+ 105.0447 -2.61
  105.0697 1 C8H9+ 105.0699 -1.3
  107.0491 1 C7H7O+ 107.0491 -0.01
  107.0857 1 C8H11+ 107.0855 1.34
  115.0544 1 C9H7+ 115.0542 1.33
  116.0617 1 C9H8+ 116.0621 -2.77
  117.0699 1 C9H9+ 117.0699 -0.14
  119.0605 1 C7H7N2+ 119.0604 1.22
  119.0858 1 C9H11+ 119.0855 2.63
  121.0649 1 C8H9O+ 121.0648 0.57
  128.0619 1 C10H8+ 128.0621 -0.87
  129.0696 1 C10H9+ 129.0699 -1.76
  132.0571 1 C9H8O+ 132.057 1.01
  135.0807 1 C9H11O+ 135.0804 1.77
  141.0701 1 C11H9+ 141.0699 1.23
  144.0572 1 C10H8O+ 144.057 1.34
  145.0649 1 C10H9O+ 145.0648 0.47
  146.0731 1 C10H10O+ 146.0726 3.04
  147.0805 1 C10H11O+ 147.0804 0.19
  155.0598 1 C10H7N2+ 155.0604 -3.51
  158.0725 1 C11H10O+ 158.0726 -0.74
  159.0806 1 C11H11O+ 159.0804 1.31
  173.0958 1 C12H13O+ 173.0961 -1.45
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  67.0542 9585.6 17
  77.0387 26203.1 47
  78.0465 13316.4 23
  79.0542 50527.3 90
  81.0699 49882 89
  91.0543 252697.6 454
  93.0699 17286.1 31
  103.0547 4639.9 8
  104.062 10426 18
  105.0444 7390.8 13
  105.0697 13673.4 24
  107.0491 30310.7 54
  107.0857 6341.7 11
  115.0544 35019.9 63
  116.0617 9081.6 16
  117.0699 36519 65
  119.0605 7070.3 12
  119.0858 10796.6 19
  121.0649 554860.9 999
  128.0619 8913.9 16
  129.0696 20814.3 37
  132.0571 45310.1 81
  135.0807 18308.2 32
  141.0701 10272.5 18
  144.0572 19392.9 34
  145.0649 11292.7 20
  146.0731 6380.6 11
  147.0805 111592.5 200
  155.0598 7849.1 14
  158.0725 48953 88
  159.0806 29643.3 53
  173.0958 22281.8 40
