ACCESSION: MSBNK-BAFG-CSL2311095955
RECORD_TITLE: threo-Dihydrobupropion; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
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$NAME: threo-Dihydrobupropion
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C13H20ClNO
CH$EXACT_MASS: 241.1233
CH$SMILES: CC(C(c1cccc(c1)Cl)O)NC(C)(C)C
CH$IUPAC: InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3
CH$LINK: CAS 92264-82-9
CH$LINK: INCHIKEY NDPTTXIBLSWNSF-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 6.626 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 242.1306
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: splash10-014i-0900000000-e4b010f15a50c8de0e79
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  42.0417 1.8 12
  56.0539 4.5 30
  57.0748 9.9 67
  89.0384 3.3 22
  91.0543 8 54
  115.0545 138.6 940
  116.0623 147.2 999
  117.0568 15.1 102
  118.0649 10.3 69
  125.014 7.7 52
  132.08 13.4 90
  133.0877 13.9 94
  138.0103 2.5 16
  149.0136 4.5 30
  151.0291 13.3 90
  152.0244 4.7 31
  153.0334 13.4 90
  168.0558 17.7 120
//
