ACCESSION: MSBNK-BAFG-CSL2311095951
RECORD_TITLE: threo-Dihydrobupropion; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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-9800000000-a6bc6ae2c06d570dc766
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  42.0418 0.8 23
  51.0273 0.5 14
  57.0753 3.5 104
  58.0697 1 29
  65.0421 6.1 182
  72.9875 1.6 47
  74.0187 1.1 32
  75.0261 2.8 83
  77.0418 1.8 53
  87.025 0.5 14
  89.0401 18.4 550
  89.0827 0.4 11
  90.0478 3.5 104
  91.0566 3.3 98
  98.9995 1.6 47
  110.9997 1.3 38
  113.0388 0.6 17
  114.0467 0.9 26
  115.0545 33.4 999
  115.1013 0.5 14
  115.1154 0.4 11
  116.0644 0.8 23
  117.0581 4.5 134
  125.0155 1.1 32
//
