ACCESSION: MSBNK-Eawag-EA265809
RECORD_TITLE: N,N-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 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$SPLASH: splash10-014i-0390000000-9ca48ba6e8978ea99b7a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 1 79.0542 0.55
  81.0699 C6H9+ 1 81.0699 0.29
  91.0543 C7H7+ 1 91.0542 0.59
  93.0699 C7H9+ 1 93.0699 -0.07
  107.0855 C8H11+ 1 107.0855 0.22
  121.0649 C8H9O+ 1 121.0648 0.82
  124.1121 C8H14N+ 1 124.1121 0.44
  132.0569 C9H8O+ 1 132.057 -0.65
  135.0804 C9H11O+ 1 135.0804 -0.16
  147.0805 C10H11O+ 1 147.0804 0.47
  159.0805 C11H11O+ 1 159.0804 0.49
  173.0962 C12H13O+ 1 173.0961 0.74
  183.1164 C14H15+ 1 183.1168 -2.06
  201.1275 C14H17O+ 1 201.1274 0.29
  203.1432 C14H19O+ 1 203.143 0.78
  215.1433 C15H19O+ 1 215.143 1.01
  232.1696 C15H22NO+ 1 232.1696 0.08
  250.179 C15H24NO2+ 1 250.1802 -4.7
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  79.0543 8475.9 6
  81.0699 7309.4 5
  91.0543 13065.9 10
  93.0699 10409.4 8
  107.0855 10975.7 8
  121.0649 296268.6 242
  124.1121 13158.1 10
  132.0569 4913.2 4
  135.0804 7473.5 6
  147.0805 139460.2 114
  159.0805 35084.3 28
  173.0962 38653.8 31
  183.1164 7609.7 6
  201.1275 14367.1 11
  203.1432 57775 47
  215.1433 1219920.1 999
  232.1696 114588.2 93
  250.179 10323.8 8
//