ACCESSION: EA265812
RECORD_TITLE: N,N-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  67.0542 1 C5H7+ 67.0542 -0.25
  69.0699 1 C5H9+ 69.0699 0.48
  77.0386 1 C6H5+ 77.0386 -0.22
  79.0543 1 C6H7+ 79.0542 1.05
  81.07 1 C6H9+ 81.0699 1.03
  91.0543 1 C7H7+ 91.0542 1.03
  93.07 1 C7H9+ 93.0699 1.32
  105.0699 1 C8H9+ 105.0699 0.51
  107.0494 1 C7H7O+ 107.0491 2.42
  107.0857 1 C8H11+ 107.0855 1.15
  115.0544 1 C9H7+ 115.0542 1.16
  117.07 1 C9H9+ 117.0699 1.39
  119.0607 1 C7H7N2+ 119.0604 2.56
  119.0857 1 C9H11+ 119.0855 1.29
  121.0649 1 C8H9O+ 121.0648 1.15
  129.0702 1 C10H9+ 129.0699 2.89
  131.0494 1 C9H7O+ 131.0491 1.75
  132.0571 1 C9H8O+ 132.057 0.86
  133.0651 1 C9H9O+ 133.0648 2.17
  135.0805 1 C9H11O+ 135.0804 0.66
  141.0699 1 C11H9+ 141.0699 0.09
  144.0572 1 C10H8O+ 144.057 1.34
  145.0651 1 C10H9O+ 145.0648 2.27
  147.0806 1 C10H11O+ 147.0804 0.81
  158.0728 1 C11H10O+ 158.0726 1.1
  159.0806 1 C11H11O+ 159.0804 1
  160.0885 1 C11H12O+ 160.0883 1.77
  161.0963 1 C11H13O+ 161.0961 1.23
  173.0962 1 C12H13O+ 173.0961 0.8
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  67.0542 4192.5 12
  69.0699 4499.5 13
  77.0386 3909.9 11
  79.0543 24153.2 73
  81.07 27614.8 83
  91.0543 72915.2 221
  93.07 6787.2 20
  105.0699 4295.7 13
  107.0494 9472.3 28
  107.0857 6247.7 18
  115.0544 6084.7 18
  117.07 8843.8 26
  119.0607 5270.6 16
  119.0857 6477.5 19
  121.0649 328738.5 999
  129.0702 4756.6 14
  131.0494 3970.1 12
  132.0571 19517.1 59
  133.0651 4761.9 14
  135.0805 15547.7 47
  141.0699 4371.4 13
  144.0572 10313.8 31
  145.0651 5585.2 16
  147.0806 129329.6 393
  158.0728 22720.2 69
  159.0806 27284.4 82
  160.0885 2049.8 6
  161.0963 6679.3 20
  173.0962 31387.7 95
