MassBank Record: MSBNK-BAFG-CSL2311095368
ACCESSION: MSBNK-BAFG-CSL2311095368
RECORD_TITLE: Clenbuterol; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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: splash10-004i-9100000000-aa9f6247c2c33a5e280a
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
42.0426 1.3 72
52.024 0.6 33
52.037 1.1 61
53.0435 0.6 33
57.075 2.3 129
58.07 3 168
65.0437 1.2 67
72.9881 2.3 129
73.0089 0.8 44
74.0177 5.9 331
75.0132 0.8 44
75.0259 2.8 157
76.0226 1.6 89
77.0421 17.8 999
78.0367 3.5 196
78.0479 2 112
79.0438 0.7 39
79.0553 0.4 22
80.0517 0.6 33
84.9852 0.4 22
86.0179 0.8 44
87.0242 0.5 28
88.021 0.5 28
88.0308 0.4 22
89.0403 5.6 314
90.0485 0.9 50
96.9879 0.6 33
102.0354 0.8 44
104.0501 9.1 510
105.0564 1 56
114.0349 0.4 22
131.061 0.9 50
//