ACCESSION: MSBNK-Eawag-EA265713
RECORD_TITLE: N,O-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0a4i-1900000000-1e5db5ab45ceb1c314da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 0.8
  69.0699 C5H9+ 1 69.0699 0.48
  77.0386 C6H5+ 1 77.0386 0.43
  79.0542 C6H7+ 1 79.0542 0.17
  81.0699 C6H9+ 1 81.0699 0.29
  91.0542 C7H7+ 1 91.0542 0.15
  103.0542 C8H7+ 1 103.0542 -0.36
  105.0699 C8H9+ 1 105.0699 0.22
  107.0492 C7H7O+ 1 107.0491 0.55
  115.0542 C9H7+ 1 115.0542 0.2
  117.0699 C9H9+ 1 117.0699 0.2
  121.0648 C8H9O+ 1 121.0648 -0.34
  131.0491 C9H7O+ 1 131.0491 -0.24
  131.0856 C10H11+ 1 131.0855 0.25
  133.0648 C9H9O+ 1 133.0648 -0.09
  135.0679 C8H9NO+ 1 135.0679 0.33
  141.0698 C11H9+ 1 141.0699 -0.4
  144.057 C10H8O+ 1 144.057 0.03
  145.0648 C10H9O+ 1 145.0648 -0.01
  147.0805 C10H11O+ 1 147.0804 0.53
  155.0605 C10H7N2+ 1 155.0604 0.49
  159.0805 C11H11O+ 1 159.0804 0.18
  169.076 C11H9N2+ 1 169.076 -0.21
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  67.0543 4285.6 13
  69.0699 2349.4 7
  77.0386 8626.8 26
  79.0542 40839.6 127
  81.0699 37211 115
  91.0542 15444.4 48
  103.0542 7956.3 24
  105.0699 75872.9 236
  107.0492 320950.9 999
  115.0542 7335.5 22
  117.0699 5316.3 16
  121.0648 7853.2 24
  131.0491 6653.1 20
  131.0856 6871.5 21
  133.0648 93756.2 291
  135.0679 12997.1 40
  141.0698 7558 23
  144.057 14806.9 46
  145.0648 20219.2 62
  147.0805 4893 15
  155.0605 7020 21
  159.0805 19982.5 62
  169.076 3982.4 12
//