ACCESSION: MSBNK-BAFG-CSL23111016078
RECORD_TITLE: Clonidine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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$SPLASH: splash10-00di-9100000000-12b357129afca7b222c1
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  41.0259 0.5 53
  42.0207 0.5 53
  42.0331 1.4 148
  43.0289 0.5 53
  44.0493 1.2 127
  46.9675 1.1 116
  48.9832 1.8 191
  50.0142 0.8 85
  51.0223 1 106
  55.0277 0.4 42
  61.0071 1 106
  62.0145 1.5 159
  63.0224 3.2 340
  64.0176 1.5 159
  72.9832 6.6 701
  73.0067 1 106
  74.0139 9.4 999
  75.0223 3.8 403
  76.0171 1.1 116
  77.0378 1.2 127
  78.034 0.4 42
  82.9434 1.7 180
  84.9829 0.4 42
  88.0177 1 106
  89.0373 0.5 53
  90.0333 1.7 180
  91.04 0.5 53
  96.9827 1.5 159
  97.9786 1.6 170
  99.0011 0.8 85
  99.0102 0.5 53
  100.0178 0.8 85
  102.0313 0.8 85
  105.0437 0.5 53
  106.9433 1 106
  108.9824 2 212
  123.9933 0.9 95
  125.0018 0.8 85
  132.9601 0.9 95
//