ACCESSION: MSBNK-BAFG-CSL23111016083
RECORD_TITLE: Clonidine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00di-9300000000-40402f403a73c2cf9a63
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  41.0257 0.6 49
  42.0208 0.9 74
  42.0336 1.9 158
  43.0279 0.8 66
  44.049 3.9 324
  46.9669 0.9 74
  48.9837 2.1 174
  50.0141 0.9 74
  51.022 1.1 91
  61.0066 0.8 66
  62.0139 1.8 149
  63.0222 3.6 299
  64.0175 1.5 124
  72.9831 8.2 682
  73.0067 0.9 74
  74.0143 12 999
  75.022 2.8 233
  76.0179 0.9 74
  77.0378 1.6 133
  78.0337 0.4 33
  82.9439 1.9 158
  88.0176 1.1 91
  89.0376 0.9 74
  90.0332 3.1 258
  91.0402 0.5 41
  96.9829 2.9 241
  97.9781 1.5 124
  97.9908 0.5 41
  98.9988 1.6 133
  99.0079 0.9 74
  100.0167 1.9 158
  102.0331 0.8 66
  104.0469 0.7 58
  105.0436 0.7 58
  106.944 1.3 108
  108.983 5.6 466
  109.9907 0.4 33
  110.9993 0.6 49
  118.0496 0.9 74
  123.994 4.2 349
  125.0016 2.9 241
  130.0393 0.8 66
  131.0599 0.7 58
  132.9593 4.4 366
  133.063 0.5 41
  139.0045 0.5 41
  164.0061 0.4 33
//