MassBank Record: MSBNK-BAFG-CSL2311095375
ACCESSION: MSBNK-BAFG-CSL2311095375
RECORD_TITLE: Clenbuterol; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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: splash10-00b9-9100000000-47177cd8f759f1fc9369
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
42.0416 0.8 80
52.0227 0.7 70
52.0359 0.5 50
57.0724 0.9 90
58.0693 3.1 312
64.0337 0.5 50
72.9871 1.4 141
73.0106 1 100
74.0181 5.9 595
75.0142 0.7 70
75.0259 2.2 222
76.02 0.7 70
76.031 0.5 50
77.0409 9.9 999
78.0378 1.9 191
79.0437 0.4 40
80.0533 0.6 60
86.017 0.5 50
88.0186 0.6 60
89.0408 3.8 383
90.0352 0.5 50
104.0502 3.9 393
105.057 0.5 50
114.0315 0.5 50
//