ACCESSION: EA265711
RECORD_TITLE: N,O-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; 60%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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: C15H23N1O2
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$LINK: CHEMSPIDER 2693701
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  69.07 1 C5H9+ 69.0699 1.21
  79.0543 1 C6H7+ 79.0542 0.67
  81.0699 1 C6H9+ 81.0699 0.04
  91.0542 1 C7H7+ 91.0542 -0.73
  105.0697 1 C8H9+ 105.0699 -1.68
  107.0491 1 C7H7O+ 107.0491 -0.01
  119.0492 1 C8H7O+ 119.0491 0.33
  121.0648 1 C8H9O+ 121.0648 -0.18
  131.0492 1 C9H7O+ 131.0491 0.6
  131.0855 1 C10H11+ 131.0855 0.1
  133.0648 1 C9H9O+ 133.0648 -0.09
  135.0677 1 C8H9NO+ 135.0679 -1.15
  145.0647 1 C10H9O+ 145.0648 -0.35
  147.0803 1 C10H11O+ 147.0804 -1.1
  150.0913 1 C9H12NO+ 150.0913 -0.14
  159.0804 1 C11H11O+ 159.0804 -0.32
  173.0953 1 C12H13O+ 173.0961 -4.4
  201.1274 1 C14H17O+ 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
