ACCESSION: MSBNK-BAFG-CSL2311095369
RECORD_TITLE: Clenbuterol; 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$NAME: Clenbuterol
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 6.115 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$SPLASH: splash10-0fb9-9300000000-afe60d2677fac0e64c1d
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  52.0255 0.6 23
  52.0353 1 39
  53.0437 0.5 19
  57.0755 4 159
  58.0693 2.2 87
  65.0413 0.5 19
  67.0451 0.7 27
  72.9866 2.2 87
  73.0089 0.8 31
  74.0183 5 199
  75.0132 0.5 19
  75.0256 2.7 107
  76.0205 1.2 47
  77.0415 25.1 999
  78.0367 2.8 111
  78.0473 4 159
  79.044 0.8 31
  79.0569 0.7 27
  80.0512 1.2 47
  84.9855 0.4 15
  86.0169 0.7 27
  88.0198 0.6 23
  88.0343 0.9 35
  89.0403 7.2 286
  90.036 0.4 15
  90.0474 1 39
  91.043 0.4 15
  96.9853 0.4 15
  98.9996 0.4 15
  102.0358 1.3 51
  104.05 17.7 704
  105.0573 1.1 43
  106.0654 0.4 15
  114.0337 0.7 27
  116.0495 0.5 19
  117.0556 0.6 23
  131.0598 2 79
  140.0253 0.9 35
//