ACCESSION: MSBNK-Eawag-EA265710
RECORD_TITLE: N,O-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 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$SPLASH: splash10-0kai-0940000000-15959e593351a407bd4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 1 79.0542 1.43
  81.0699 C6H9+ 1 81.0699 0.66
  107.0492 C7H7O+ 1 107.0491 0.74
  119.0493 C8H7O+ 1 119.0491 1.42
  121.0647 C8H9O+ 1 121.0648 -0.42
  133.0649 C9H9O+ 1 133.0648 0.59
  138.1279 C9H16N+ 1 138.1277 1.19
  145.0649 C10H9O+ 1 145.0648 0.4
  150.0916 C9H12NO+ 1 150.0913 1.4
  159.0805 C11H11O+ 1 159.0804 0.37
  173.0962 C12H13O+ 1 173.0961 0.63
  201.1275 C14H17O+ 1 201.1274 0.64
  232.1698 C15H22NO+ 1 232.1696 0.86
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  79.0543 12455 52
  81.0699 19614.5 81
  107.0492 223864.6 935
  119.0493 4409.3 18
  121.0647 11894.4 49
  133.0649 239175.5 999
  138.1279 6147.9 25
  145.0649 66914.2 279
  150.0916 12300.9 51
  159.0805 78288.5 326
  173.0962 12301.3 51
  201.1275 231653.3 967
  232.1698 67244 280
//