ACCESSION: EA265713
RECORD_TITLE: N,O-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; 90%; R=30000; [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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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)}
  67.0543 1 C5H7+ 67.0542 0.8
  69.0699 1 C5H9+ 69.0699 0.48
  77.0386 1 C6H5+ 77.0386 0.43
  79.0542 1 C6H7+ 79.0542 0.17
  81.0699 1 C6H9+ 81.0699 0.29
  91.0542 1 C7H7+ 91.0542 0.15
  103.0542 1 C8H7+ 103.0542 -0.36
  105.0699 1 C8H9+ 105.0699 0.22
  107.0492 1 C7H7O+ 107.0491 0.55
  115.0542 1 C9H7+ 115.0542 0.2
  117.0699 1 C9H9+ 117.0699 0.2
  121.0648 1 C8H9O+ 121.0648 -0.34
  131.0491 1 C9H7O+ 131.0491 -0.24
  131.0856 1 C10H11+ 131.0855 0.25
  133.0648 1 C9H9O+ 133.0648 -0.09
  135.0679 1 C8H9NO+ 135.0679 0.33
  141.0698 1 C11H9+ 141.0699 -0.4
  144.057 1 C10H8O+ 144.057 0.03
  145.0648 1 C10H9O+ 145.0648 -0.01
  147.0805 1 C10H11O+ 147.0804 0.53
  155.0605 1 C10H7N2+ 155.0604 0.49
  159.0805 1 C11H11O+ 159.0804 0.18
  169.076 1 C11H9N2+ 169.076 -0.21
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  67.0543 4285.6 13
  69.0699 2349.4 7
  77.0386 8626.8 26
  79.0542 40839.6 127
  81.0699 37211 115
  91.0542 15444.4 48
  103.0542 7956.3 24
  105.0699 75872.9 236
  107.0492 320950.9 999
  115.0542 7335.5 22
  117.0699 5316.3 16
  121.0648 7853.2 24
  131.0491 6653.1 20
  131.0856 6871.5 21
  133.0648 93756.2 291
  135.0679 12997.1 40
  141.0698 7558 23
  144.057 14806.9 46
  145.0648 20219.2 62
  147.0805 4893 15
  155.0605 7020 21
  159.0805 19982.5 62
  169.076 3982.4 12
