ACCESSION: MSBNK-BAFG-CSL2311095944
RECORD_TITLE: threo-Dihydrobupropion; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-00kr-9100000000-02845d9fe1d0beb4ecc8
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  42.0427 1.3 170
  57.0764 1 131
  58.0693 0.8 105
  65.0428 2.4 315
  72.9862 0.8 105
  73.0086 0.5 65
  74.0182 2.9 381
  75.0275 1.9 249
  77.0403 0.6 78
  86.0168 0.6 78
  89.04 7.6 999
  90.0478 0.7 92
  115.0548 3.7 486
//