ACCESSION: MSBNK-BAFG-CSL2311095364
RECORD_TITLE: Clenbuterol; 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$NAME: Clenbuterol
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 6.115 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$SPLASH: splash10-0zir-6900000000-d00732b714d441422893
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  52.0356 0.7 12
  57.0755 8.1 145
  58.0698 0.8 14
  65.0407 1.2 21
  67.0448 1.1 19
  72.9864 1.7 30
  74.0185 1.5 27
  74.0334 0.7 12
  75.0258 4.8 86
  76.0243 1.6 28
  77.0416 44.1 793
  78.037 4.5 81
  78.0485 7.7 138
  78.0721 0.7 12
  79.0436 2.8 50
  79.0558 2.9 52
  80.0513 4.2 75
  88.033 1.2 21
  89.0399 16.9 304
  90.0344 3.5 62
  90.0468 2.8 50
  91.0418 1.5 27
  92.0501 0.8 14
  93.0596 0.9 16
  99.0001 1.7 30
  102.0343 1.9 34
  103.0418 0.6 10
  104.0497 55.5 999
  105.0574 12.6 226
  106.0651 7.9 142
  111.0001 1.4 25
  113.0152 2 36
  114.0105 0.9 16
  114.0345 1.6 28
  115.0427 1.5 27
  116.0494 4.8 86
  117.0564 6.4 115
  118.0526 1.2 21
  122.998 2.1 37
  125.0013 0.7 12
  126.0105 0.9 16
  127.018 1.9 34
  131.0602 17.3 311
  132.068 12.3 221
  138.0087 0.9 16
  140.0259 20.1 361
  151.0179 2.1 37
//