MassBank Record: MSBNK-BAFG-CSL2311095366
ACCESSION: MSBNK-BAFG-CSL2311095366
RECORD_TITLE: Clenbuterol; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-0f8c-1900000000-0ef6d5a2866eb6a326f6
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
57.0747 9.5 92
75.026 2.3 22
77.0419 32.7 319
78.0371 4 39
78.0476 7.4 72
79.0437 3.5 34
79.0545 3.2 31
80.0517 6.3 61
88.0313 1.2 11
89.0403 13.5 131
90.0357 6.2 60
91.0435 1.4 13
92.0502 1.6 15
93.0581 1.5 14
99.0006 1.7 16
102.0334 2.3 22
104.0504 77 751
105.0573 25.8 251
106.0652 26.8 261
110.9993 3 29
113.0158 6.9 67
114.034 1.5 14
115.0418 3.4 33
116.0491 16.6 162
117.0573 14.5 141
118.0527 2 19
122.999 2.3 22
124.0059 2.5 24
125.0032 2.1 20
126.0106 2.2 21
127.0195 4.3 41
131.0606 50.4 492
132.0684 69.2 675
133.0762 8.1 79
138.0096 2.9 28
139.0169 1.5 14
140.0265 102.3 999
141.0333 2.2 21
151.0186 13.6 132
152.0263 1.8 17
153.022 5.4 52
160.979 3.2 31
167.0371 9.4 91
168.0433 3.6 35
173.9871 4 39
//