ACCESSION: MSBNK-BAFG-CSL2311095374
RECORD_TITLE: Clenbuterol; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-001l-0900000000-147314b890ee5d40baef
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  57.0749 10.1 67
  77.0414 21.6 145
  78.036 3 20
  78.0488 5 33
  79.0436 3 20
  79.0564 2.3 15
  80.0518 5.5 36
  89.0406 7.4 49
  90.0351 3.6 24
  92.0512 2.3 15
  93.0583 1.6 10
  102.0345 1.6 10
  104.05 66.2 444
  105.0575 31.1 208
  106.0655 29.8 200
  111 2.4 16
  113.0156 5.5 36
  115.042 3.6 24
  116.0495 16.6 111
  117.0574 11.2 75
  122.9993 2.4 16
  124.0067 2.1 14
  126.0095 2.2 14
  127.0181 5 33
  131.0606 62.6 420
  132.0686 142.1 954
  133.0766 26.4 177
  138.0109 2.5 16
  139.0185 1.9 12
  140.0268 148.7 999
  141.0343 6.7 45
  151.0184 24 161
  152.0259 5 33
  153.0214 9.2 61
  160.98 6 40
  167.0378 30 201
  168.0446 24.6 165
  173.987 7.7 51
//