ACCESSION: MSBNK-Eawag-EA265712
RECORD_TITLE: N,O-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 75%; 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 2657

CH$NAME: N,O-Didesmethylvenlafaxine
CH$NAME: 4-[1-(1-Hydroxycyclohexyl)-2-(methylamino)ethyl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₃NO₂
CH$EXACT_MASS: 249.1729
CH$SMILES: OC2(C(c1ccc(O)cc1)CNC)CCCCC2
CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
CH$LINK: CAS 135308-74-6
CH$LINK: PUBCHEM CID:3451347
CH$LINK: INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2693701
CH$LINK: COMPTOX DTXSID10891441

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 4.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 250.1809
MS$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$SPLASH: splash10-0a59-1900000000-8094ea6607b59d8d36b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 0.2
  69.0699 C5H9+ 1 69.0699 0.92
  79.0542 C6H7+ 1 79.0542 0.3
  81.0699 C6H9+ 1 81.0699 0.53
  91.0542 C7H7+ 1 91.0542 -0.18
  105.0699 C8H9+ 1 105.0699 0.22
  107.0492 C7H7O+ 1 107.0491 0.64
  117.0696 C9H9+ 1 117.0699 -2.62
  119.0491 C8H7O+ 1 119.0491 -0.18
  121.0648 C8H9O+ 1 121.0648 0.32
  131.049 C9H7O+ 1 131.0491 -1.08
  131.0856 C10H11+ 1 131.0855 0.25
  133.0648 C9H9O+ 1 133.0648 0.22
  135.0678 C8H9NO+ 1 135.0679 -0.19
  144.0569 C10H8O+ 1 144.057 -0.25
  145.0648 C10H9O+ 1 145.0648 -0.28
  147.0803 C10H11O+ 1 147.0804 -1.03
  150.0914 C9H12NO+ 1 150.0913 0.66
  159.0804 C11H11O+ 1 159.0804 -0.26
  169.0758 C11H9N2+ 1 169.076 -1.09
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  67.0542 7358.9 19
  69.0699 8560.1 23
  79.0542 28898.8 78
  81.0699 45169 121
  91.0542 8719.5 23
  105.0699 47856.6 129
  107.0492 370011.6 999
  117.0696 5185.7 14
  119.0491 4409.8 11
  121.0648 22254.8 60
  131.049 7332.2 19
  131.0856 10814.6 29
  133.0648 201861 545
  135.0678 13750.8 37
  144.0569 7859.9 21
  145.0648 42842.7 115
  147.0803 5963.8 16
  150.0914 7435.4 20
  159.0804 49814.2 134
  169.0758 6892.6 18
//