ACCESSION: MSBNK-Eawag-EA265810
RECORD_TITLE: N,N-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-00xs-0930000000-1bcdee9a1ab1283343fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -1.14
  69.07 C5H9+ 1 69.0699 1.35
  79.0543 C6H7+ 1 79.0542 0.55
  81.0699 C6H9+ 1 81.0699 0.78
  91.0542 C7H7+ 1 91.0542 0.15
  93.0699 C7H9+ 1 93.0699 0.36
  107.0492 C7H7O+ 1 107.0491 0.46
  107.0856 C8H11+ 1 107.0855 0.59
  119.0604 C7H7N2+ 1 119.0604 0.46
  121.0649 C8H9O+ 1 121.0648 0.82
  124.1121 C8H14N+ 1 124.1121 0.52
  132.0571 C9H8O+ 1 132.057 1.32
  133.0644 C9H9O+ 1 133.0648 -2.87
  135.0806 C9H11O+ 1 135.0804 0.88
  145.0646 C10H9O+ 1 145.0648 -1.32
  147.0806 C10H11O+ 1 147.0804 0.87
  150.0913 C9H12NO+ 1 150.0913 -0.34
  158.0723 C11H10O+ 1 158.0726 -2.25
  159.0805 C11H11O+ 1 159.0804 0.31
  161.0962 C11H13O+ 1 161.0961 0.61
  173.0962 C12H13O+ 1 173.0961 0.8
  183.1167 C14H15+ 1 183.1168 -0.53
  187.1112 C13H15O+ 1 187.1117 -3.05
  201.1276 C14H17O+ 1 201.1274 0.99
  203.143 C14H19O+ 1 203.143 -0.35
  215.1432 C15H19O+ 1 215.143 0.74
  232.1704 C15H22NO+ 1 232.1696 3.49
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  67.0542 2074.6 4
  69.07 5109.8 12
  79.0543 23526.5 56
  81.0699 15701.2 37
  91.0542 16788.8 40
  93.0699 19968.2 47
  107.0492 2269.1 5
  107.0856 22423.4 53
  119.0604 3599.2 8
  121.0649 419080.9 999
  124.1121 8488.8 20
  132.0571 11172 26
  133.0644 2938.8 7
  135.0806 25010.7 59
  145.0646 3267.7 7
  147.0806 283732.9 676
  150.0913 3049.9 7
  158.0723 2422 5
  159.0805 68160 162
  161.0962 7653.8 18
  173.0962 94801.9 225
  183.1167 11069.1 26
  187.1112 4678.1 11
  201.1276 6508.6 15
  203.143 10355.5 24
  215.1432 302393 720
  232.1704 17679.7 42
//