MassBank Record: MSBNK-BAFG-CSL2311095363
ACCESSION: MSBNK-BAFG-CSL2311095363
RECORD_TITLE: Clenbuterol; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-0ufr-9600000000-4854d0a58e1e51fadfb9
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
51.029 11 252
53.0435 0.5 11
57.0748 5.9 135
58.0703 1.8 41
64.0334 0.6 13
65.0423 0.9 20
67.0454 1.2 27
72.9877 2.4 55
74.0184 3 68
75.0262 4.4 101
76.021 1.4 32
76.0326 0.8 18
77.0421 41.5 953
78.038 4.5 103
78.0488 6.8 156
79.0429 2.7 62
79.0573 2 45
80.0518 3.3 75
87.0239 0.5 11
88.0322 1.9 43
89.0412 14.3 328
90.0353 2.6 59
90.0474 3.1 71
91.0432 1.4 32
92.0522 0.9 20
96.984 0.5 11
99.0019 1.2 27
102.0351 1.8 41
103.0427 0.6 13
104.0507 43.5 999
105.0577 5.2 119
106.0662 4.5 103
110.999 1 22
113.0151 1.1 25
114.0109 0.7 16
114.0346 1.2 27
115.041 0.8 18
116.0492 2.2 50
117.0577 3.1 71
118.0541 0.5 11
122.9999 1 22
127.0212 0.7 16
131.0609 9.8 225
132.0689 5.8 133
138.0097 0.5 11
140.0265 7.6 174
151.019 1 22
//