ACCESSION: MSBNK-BAFG-CSL2311095946
RECORD_TITLE: threo-Dihydrobupropion; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-014i-0900000000-b8b9a7e29d0b04d67ab6
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.0536 5.4 47
  57.075 11 95
  89.039 2.3 20
  91.0548 5.5 47
  115.0543 84.2 734
  116.0622 88.1 768
  117.0566 9 78
  118.0639 5.2 45
  125.0141 4.2 36
  132.0805 12.3 107
  133.0883 13.2 115
  149.0152 3 26
  151.0305 33.1 288
  152.025 2.3 20
  153.0335 8.7 75
  168.0573 114.5 999
  186.067 2.3 20
//