ACCESSION: MSBNK-Eawag-EA265807
RECORD_TITLE: N,N-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-00di-3900000000-d0834fbd59edeb4b04b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 0.2
  77.0387 C6H5+ 1 77.0386 1.47
  78.0465 C6H6+ 1 78.0464 1
  79.0542 C6H7+ 1 79.0542 0.3
  81.0699 C6H9+ 1 81.0699 0.66
  91.0543 C7H7+ 1 91.0542 0.37
  93.0699 C7H9+ 1 93.0699 -0.07
  103.0547 C8H7+ 1 103.0542 4.59
  104.062 C8H8+ 1 104.0621 -0.59
  105.0444 C6H5N2+ 1 105.0447 -2.61
  105.0697 C8H9+ 1 105.0699 -1.3
  107.0491 C7H7O+ 1 107.0491 -0.01
  107.0857 C8H11+ 1 107.0855 1.34
  115.0544 C9H7+ 1 115.0542 1.33
  116.0617 C9H8+ 1 116.0621 -2.77
  117.0699 C9H9+ 1 117.0699 -0.14
  119.0605 C7H7N2+ 1 119.0604 1.22
  119.0858 C9H11+ 1 119.0855 2.63
  121.0649 C8H9O+ 1 121.0648 0.57
  128.0619 C10H8+ 1 128.0621 -0.87
  129.0696 C10H9+ 1 129.0699 -1.76
  132.0571 C9H8O+ 1 132.057 1.01
  135.0807 C9H11O+ 1 135.0804 1.77
  141.0701 C11H9+ 1 141.0699 1.23
  144.0572 C10H8O+ 1 144.057 1.34
  145.0649 C10H9O+ 1 145.0648 0.47
  146.0731 C10H10O+ 1 146.0726 3.04
  147.0805 C10H11O+ 1 147.0804 0.19
  155.0598 C10H7N2+ 1 155.0604 -3.51
  158.0725 C11H10O+ 1 158.0726 -0.74
  159.0806 C11H11O+ 1 159.0804 1.31
  173.0958 C12H13O+ 1 173.0961 -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
//