ACCESSION: MSBNK-Eawag-EA265711
RECORD_TITLE: N,O-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0a59-0900000000-e5e2cf0da0edf47ab09a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.07 C5H9+ 1 69.0699 1.21
  79.0543 C6H7+ 1 79.0542 0.67
  81.0699 C6H9+ 1 81.0699 0.04
  91.0542 C7H7+ 1 91.0542 -0.73
  105.0697 C8H9+ 1 105.0699 -1.68
  107.0491 C7H7O+ 1 107.0491 -0.01
  119.0492 C8H7O+ 1 119.0491 0.33
  121.0648 C8H9O+ 1 121.0648 -0.18
  131.0492 C9H7O+ 1 131.0491 0.6
  131.0855 C10H11+ 1 131.0855 0.1
  133.0648 C9H9O+ 1 133.0648 -0.09
  135.0677 C8H9NO+ 1 135.0679 -1.15
  145.0647 C10H9O+ 1 145.0648 -0.35
  147.0803 C10H11O+ 1 147.0804 -1.1
  150.0913 C9H12NO+ 1 150.0913 -0.14
  159.0804 C11H11O+ 1 159.0804 -0.32
  173.0953 C12H13O+ 1 173.0961 -4.4
  201.1274 C14H17O+ 1 201.1274 0.04
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  69.07 7115.1 20
  79.0543 18442.6 54
  81.0699 39576.1 116
  91.0542 5120.1 15
  105.0697 5718.2 16
  107.0491 338865.7 999
  119.0492 9896.9 29
  121.0648 17743.5 52
  131.0492 6954.7 20
  131.0855 5117.6 15
  133.0648 264595.1 780
  135.0677 6793 20
  145.0647 68564.1 202
  147.0803 7433.5 21
  150.0913 16930.4 49
  159.0804 86557.3 255
  173.0953 6160.3 18
  201.1274 30172.6 88
//