ACCESSION: MSBNK-BAFG-CSL2311095370
RECORD_TITLE: Clenbuterol; 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$NAME: Clenbuterol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₂H₁₈Cl₂N₂O
CH$EXACT_MASS: 276.0796
CH$SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)Cl)O
CH$IUPAC: InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3
CH$LINK: CAS 37148-27-9
CH$LINK: INCHIKEY STJMRWALKKWQGH-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 6.115 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 277.0869
MS$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$SPLASH: splash10-0159-0910000000-c19408310c30b5756ed4
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.0753 15.5 65
  104.0504 12.1 51
  105.0579 5.9 24
  106.0657 4.1 17
  131.0611 63.1 267
  132.0693 235.8 999
  133.0764 16.1 68
  140.0273 45.1 191
  141.0335 4 16
  151.019 25.1 106
  152.0268 5 21
  153.0225 3.7 15
  167.0378 105.4 446
  168.0458 217.3 920
  173.9865 3.4 14
  185.9881 10.6 44
  203.0149 108.4 459
  221.0245 3.1 13
  259.0776 5.5 23
//