ACCESSION: MSBNK-BAFG-CSL23111016082
RECORD_TITLE: Clonidine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00di-9000000000-debb3fdb67ff10b8f76d
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  37.0066 0.8 74
  41.0262 0.5 46
  42.0211 0.7 65
  42.0333 0.9 84
  43.0288 0.6 56
  44.0497 0.8 74
  46.9677 1.2 112
  48.9833 2.2 205
  50.0144 1.4 130
  51.0225 1.1 102
  55.028 0.5 46
  61.0065 1.8 168
  62.0147 2.4 224
  63.0221 2.5 233
  64.018 1.5 140
  72.9833 6.6 616
  73.0069 1.6 149
  74.0144 10.7 999
  75.022 2.6 242
  76.017 1.4 130
  77.0382 0.7 65
  82.9437 1.3 121
  83.9742 0.6 56
  88.0168 1.1 102
  90.033 1 93
  96.9827 0.6 56
  97.9766 0.6 56
  99.0098 1.1 102
  105.043 0.4 37
  106.9435 0.6 56
  108.9837 0.5 46
  123.9943 0.5 46
  125.0026 0.4 37
  132.9588 0.5 46
//