ACCESSION: MSBNK-BAFG-CSL23111016087
RECORD_TITLE: Clonidine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0229-9000000000-5cebdac47a234f7c6d19
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  37.007 1.4 222
  38.015 1.1 174
  39.0223 0.4 63
  42.0214 0.4 63
  42.0334 0.7 111
  43.0285 0.7 111
  46.9676 2.2 348
  48.9826 1 158
  49.007 1.3 206
  50.0142 2.7 428
  51.0226 1 158
  59.9987 0.8 126
  61.0067 4 634
  62.0153 3.6 570
  63.0098 0.6 95
  63.0216 1.5 237
  64.0181 0.5 79
  71.9753 0.4 63
  72.9831 1.3 206
  73.0064 3.6 570
  74.0142 6.3 999
  75.0101 0.8 126
  75.0203 0.6 95
  82.943 0.5 79
  83.9753 0.6 95
  99.0085 0.4 63
//