MassBank Record: MSBNK-BAFG-CSL23111016089
ACCESSION: MSBNK-BAFG-CSL23111016089
RECORD_TITLE: Clonidine; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.10
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$NAME: Clonidine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C9H9Cl2N3
CH$EXACT_MASS: 229.0174
CH$SMILES: C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl
CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
CH$LINK: CAS
4205-90-7
CH$LINK: INCHIKEY
GJSURZIOUXUGAL-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 5.408 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 230.0246
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: splash10-0229-9000000000-60bb65af36307bf95ab7
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
37.0068 0.9 105
38.0143 0.6 70
39.0228 0.7 82
41.0252 0.4 47
42.0211 0.7 82
42.0334 1.2 141
43.0287 0.7 82
46.968 1.7 199
48.9831 1.6 188
49.0065 0.7 82
50.0149 1.6 188
51.0225 1.4 164
59.999 0.5 58
61.0067 2.7 317
62.0145 2.6 305
63.0093 0.5 58
63.0226 2.6 305
64.0183 1.8 211
72.983 4.2 493
73.0062 2.6 305
74.0144 8.5 999
75.0094 0.6 70
75.022 1.8 211
76.0168 0.8 94
82.9441 0.7 82
83.9752 0.5 58
84.9837 0.5 58
99.0078 0.7 82
//