ACCESSION: EA265706
RECORD_TITLE: N,O-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; 75%; R=7500; [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 75 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  79.0542 1 C6H7+ 79.0542 -0.72
  81.0699 1 C6H9+ 81.0699 0.16
  91.0545 1 C7H7+ 91.0542 2.45
  105.0697 1 C8H9+ 105.0699 -1.3
  107.0492 1 C7H7O+ 107.0491 0.27
  119.0491 1 C8H7O+ 119.0491 -0.18
  121.0648 1 C8H9O+ 121.0648 0.24
  131.0496 1 C9H7O+ 131.0491 3.12
  131.0855 1 C10H11+ 131.0855 -0.51
  133.0648 1 C9H9O+ 133.0648 -0.09
  135.0681 1 C8H9NO+ 135.0679 1.59
  144.0571 1 C10H8O+ 144.057 0.72
  145.065 1 C10H9O+ 145.0648 1.37
  147.081 1 C10H11O+ 147.0804 3.66
  159.0805 1 C11H11O+ 159.0804 0.24
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  79.0542 41969.7 60
  81.0699 82001.8 118
  91.0545 12417.1 18
  105.0697 83406.1 121
  107.0492 688577.4 999
  119.0491 11942.4 17
  121.0648 30878.8 44
  131.0496 12602.5 18
  131.0855 17794 25
  133.0648 352450.1 511
  135.0681 21142.2 30
  144.0571 18248 26
  145.065 83473.4 121
  147.081 10836.5 15
  159.0805 114664.7 166
