ACCESSION: EA265804
RECORD_TITLE: N,N-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; 45%; 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 2658
CH$NAME: N,N-Didesmethylvenlafaxine
CH$NAME: 1-[2-Amino-1-(4-methoxyphenyl)ethyl]cyclohexanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H23N1O2
CH$EXACT_MASS: 249.1729
CH$SMILES: OC2(C(c1ccc(OC)cc1)CN)CCCCC2
CH$IUPAC: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3
CH$LINK: CAS 93413-77-5
CH$LINK: CHEBI 261155
CH$LINK: PUBCHEM CID:9795857
CH$LINK: INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7971623
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 6.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 250.1814
MS$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$ANNOTATION: m/z num {formula mass error(ppm)}
  69.0699 1 C5H9+ 69.0699 -0.1
  79.0543 1 C6H7+ 79.0542 0.93
  81.0699 1 C6H9+ 81.0699 -0.08
  91.0542 1 C7H7+ 91.0542 0.26
  93.0701 1 C7H9+ 93.0699 2.29
  107.0857 1 C8H11+ 107.0855 1.24
  121.065 1 C8H9O+ 121.0648 1.39
  124.1119 1 C8H14N+ 124.1121 -1.09
  132.0571 1 C9H8O+ 132.057 0.79
  135.0805 1 C9H11O+ 135.0804 0.51
  147.0806 1 C10H11O+ 147.0804 1.15
  150.0912 1 C9H12NO+ 150.0913 -1.07
  159.0806 1 C11H11O+ 159.0804 1
  173.0962 1 C12H13O+ 173.0961 0.68
  183.1174 1 C14H15+ 183.1168 3.08
  187.1124 1 C13H15O+ 187.1117 3.52
  201.1277 1 C14H17O+ 201.1274 1.63
  203.1422 1 C14H19O+ 203.143 -4.19
  215.1431 1 C15H19O+ 215.143 0.36
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  69.0699 8051.2 9
  79.0543 34960.2 41
  81.0699 34623.8 41
  91.0542 41235.9 49
  93.0701 30242.3 36
  107.0857 49424.8 58
  121.065 837014.3 999
  124.1119 16483 19
  132.0571 26753 31
  135.0805 52154.3 62
  147.0806 591810.4 706
  150.0912 7860.6 9
  159.0806 151685.9 181
  173.0962 203583.6 242
  183.1174 17818.8 21
  187.1124 11837.6 14
  201.1277 23798.8 28
  203.1422 18643.7 22
  215.1431 652026.7 778
