ACCESSION: MSBNK-Eawag-EA265804
RECORD_TITLE: N,N-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [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 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: C₁₅H₂₃NO₂
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
CH$LINK: COMPTOX DTXSID50891440

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-00xs-0930000000-0e4f589655c5305b7c35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0699 C5H9+ 1 69.0699 -0.1
  79.0543 C6H7+ 1 79.0542 0.93
  81.0699 C6H9+ 1 81.0699 -0.08
  91.0542 C7H7+ 1 91.0542 0.26
  93.0701 C7H9+ 1 93.0699 2.29
  107.0857 C8H11+ 1 107.0855 1.24
  121.065 C8H9O+ 1 121.0648 1.39
  124.1119 C8H14N+ 1 124.1121 -1.09
  132.0571 C9H8O+ 1 132.057 0.79
  135.0805 C9H11O+ 1 135.0804 0.51
  147.0806 C10H11O+ 1 147.0804 1.15
  150.0912 C9H12NO+ 1 150.0913 -1.07
  159.0806 C11H11O+ 1 159.0804 1
  173.0962 C12H13O+ 1 173.0961 0.68
  183.1174 C14H15+ 1 183.1168 3.08
  187.1124 C13H15O+ 1 187.1117 3.52
  201.1277 C14H17O+ 1 201.1274 1.63
  203.1422 C14H19O+ 1 203.143 -4.19
  215.1431 C15H19O+ 1 215.143 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
//