ACCESSION: MSBNK-BAFG-CSL23111017142
RECORD_TITLE: N-Desmethyltramadol; LC-ESI-QTOF; MS2; 150 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: N-Desmethyltramadol
CH$COMPOUND_CLASS: Transformation_product; Metabolite
CH$FORMULA: C₁₅H₂₃NO₂
CH$EXACT_MASS: 249.1729
CH$SMILES: CNCC1CCCCC1(C2=CC(=CC=C2)OC)O
CH$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$LINK: CAS 73806-55-0
CH$LINK: INCHIKEY VUMQHLSPUAFKKK-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.246 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 250.1802
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0ikl-9000000000-213ef757c0ffb8c54a6a
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  30.034 1 57
  35.9993 0.9 51
  37.0075 4 228
  38.0151 3.4 194
  39.0235 8 456
  41.026 0.8 45
  42.0339 8.4 479
  43.042 1.8 102
  44.0497 17.5 999
  49.0071 3 171
  50.015 12.4 707
  51.0229 9.8 559
  52.0308 1.5 85
  54.0348 0.5 28
  59.9994 0.8 45
  61.0075 4.2 239
  62.0152 9.6 548
  63.023 13.3 759
  64.0307 0.6 34
  65.0387 1.8 102
  74.0152 2 114
  75.0229 1.1 62
  76.0301 0.6 34
  77.039 2.2 125
  78.0462 0.5 28
  86.0134 0.5 28
  89.0384 1.4 79
  91.0532 0.5 28
  115.0545 0.7 39
//