ACCESSION: MSBNK-Eawag-EA265704
RECORD_TITLE: N,O-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0kai-0930000000-492c20d8ef104c812bc4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 0.04
  81.07 C6H9+ 1 81.0699 1.03
  107.0492 C7H7O+ 1 107.0491 0.36
  119.0492 C8H7O+ 1 119.0491 0.83
  121.0645 C8H9O+ 1 121.0648 -2.74
  133.0648 C9H9O+ 1 133.0648 0.07
  138.1273 C9H16N+ 1 138.1277 -3.23
  145.0648 C10H9O+ 1 145.0648 0.13
  150.0915 C9H12NO+ 1 150.0913 1.13
  159.0805 C11H11O+ 1 159.0804 0.18
  173.0961 C12H13O+ 1 173.0961 -0.12
  201.1273 C14H17O+ 1 201.1274 -0.26
  232.1699 C15H22NO+ 1 232.1696 1.16
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  79.0542 25202.2 59
  81.07 28040 66
  107.0492 376570.8 890
  119.0492 11039.1 26
  121.0645 15054.4 35
  133.0648 422246.5 999
  138.1273 10280.6 24
  145.0648 121201.7 286
  150.0915 27825.7 65
  159.0805 143262.6 338
  173.0961 12063.4 28
  201.1273 367895.8 870
  232.1699 129737.7 306
//