ACCESSION: MSBNK-Eawag-EA265707
RECORD_TITLE: N,O-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 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 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 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$SPLASH: splash10-0a4i-1900000000-98ff40e65ce934d72ad7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.25
  69.0702 C5H9+ 1 69.0699 4.97
  77.0384 C6H5+ 1 77.0386 -1.77
  79.0543 C6H7+ 1 79.0542 0.8
  81.07 C6H9+ 1 81.0699 0.9
  91.0543 C7H7+ 1 91.0542 1.03
  103.0545 C8H7+ 1 103.0542 2.17
  105.0699 C8H9+ 1 105.0699 0.32
  107.0492 C7H7O+ 1 107.0491 0.83
  115.054 C9H7+ 1 115.0542 -1.8
  117.0701 C9H9+ 1 117.0699 1.57
  121.0646 C8H9O+ 1 121.0648 -1.66
  131.0492 C9H7O+ 1 131.0491 0.6
  131.0857 C10H11+ 1 131.0855 1.4
  133.0649 C9H9O+ 1 133.0648 0.67
  135.068 C8H9NO+ 1 135.0679 0.92
  141.0699 C11H9+ 1 141.0699 -0.05
  144.0569 C10H8O+ 1 144.057 -0.46
  145.0648 C10H9O+ 1 145.0648 -0.08
  147.0797 C10H11O+ 1 147.0804 -4.97
  155.0605 C10H7N2+ 1 155.0604 1.07
  159.0804 C11H11O+ 1 159.0804 -0.26
  169.0763 C11H9N2+ 1 169.076 1.86
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  67.0542 13585.4 19
  69.0702 8995.2 13
  77.0384 22883.9 33
  79.0543 87315.6 126
  81.07 75187.3 109
  91.0543 40608.5 59
  103.0545 15333.7 22
  105.0699 147840.2 214
  107.0492 687165.3 999
  115.054 16407.6 23
  117.0701 12483.1 18
  121.0646 21997 31
  131.0492 19965.5 29
  131.0857 15344.7 22
  133.0649 211877.9 308
  135.068 26323.3 38
  141.0699 12897.1 18
  144.0569 33128.1 48
  145.0648 47963.7 69
  147.0797 8083.2 11
  155.0605 7477 10
  159.0804 40348.2 58
  169.0763 8824.7 12
//