ACCESSION: MSBNK-Eawag-EQ356506
RECORD_TITLE: N-Desmethyltramadol; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3565

CH$NAME: N-Desmethyltramadol
CH$NAME: N-demethyltramadol
CH$NAME: 1-(3-methoxyphenyl)-2-(methylaminomethyl)cyclohexan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₃NO₂
CH$EXACT_MASS: 249.17288
CH$SMILES: CNCC1CCCCC1(c2cccc(c2)OC)O
CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3
CH$LINK: CAS 1018989-94-0
CH$LINK: PUBCHEM CID:198555
CH$LINK: INCHIKEY VUMQHLSPUAFKKK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 171856
CH$LINK: COMPTOX DTXSID50891485

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 5.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 250.1799
MS$FOCUSED_ION: PRECURSOR_M/Z 250.1802
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-00dl-8900000000-e45c3fcee562e700ebe8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.51
  67.0542 C5H7+ 1 67.0542 -1.14
  70.065 C4H8N+ 1 70.0651 -1.37
  77.0385 C6H5+ 1 77.0386 -1.12
  91.0542 C7H7+ 1 91.0542 0.26
  95.0492 C6H7O+ 1 95.0491 0.62
  121.0648 C8H9O+ 1 121.0648 -0.01
  144.0571 C10H8O+ 1 144.057 0.86
  159.0806 C11H11O+ 1 159.0804 1.25
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  65.0386 181187.4 88
  67.0542 105578.7 51
  70.065 157166.7 76
  77.0385 117420.6 57
  91.0542 1471565 716
  95.0492 202463.5 98
  121.0648 2050651.8 999
  144.0571 224383 109
  159.0806 139266.1 67
//