MassBank Record: MSBNK-BAFG-CSL2311095372
ACCESSION: MSBNK-BAFG-CSL2311095372
RECORD_TITLE: Clenbuterol; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-0ziu-3900000000-403fae9a1425cb68a5c3
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
51.0284 5.3 75
57.0752 7.2 102
58.0683 0.8 11
65.0423 1.5 21
72.9875 1.1 15
74.0218 1.2 17
75.0266 4.4 62
77.0418 38.7 553
77.0703 1.8 25
78.0376 5.2 74
78.0493 6.2 88
78.0675 0.8 11
79.0443 2.8 40
79.0559 2.7 38
80.0525 5.4 77
88.0326 1.4 20
89.0408 15.7 224
90.0356 5.5 78
90.0478 1.6 22
91.0435 1.7 24
92.0504 1.9 27
93.0581 1.6 22
99.0005 1.5 21
102.0345 2.9 41
104.0507 69.9 999
105.0582 17 242
106.0658 18.6 265
111.0003 2.5 35
113.0157 4.5 64
114.0124 0.8 11
114.0326 1.5 21
115.0429 2.5 35
116.0502 9.4 134
117.0574 9.1 130
118.0537 1.8 25
122.9989 2.6 37
124.0064 1.4 20
125.0033 1.1 15
126.0115 1.6 22
127.018 2.8 40
131.0609 29.8 425
132.069 33.8 483
133.077 2.6 37
138.0114 1.6 22
139.0186 1.1 15
140.0267 48.2 688
151.0179 5.4 77
153.021 2 28
160.9802 1.5 21
167.0371 2.1 30
173.9864 1.4 20
//