ACCESSION: MSBNK-BAFG-CSL23111016079
RECORD_TITLE: Clonidine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-05gl-3900000000-982134913437a543eef6
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  42.0214 0.4 35
  42.0334 1.9 166
  44.0488 8.2 718
  48.9835 0.8 70
  63.0218 1 87
  72.9831 2.6 227
  74.0142 3.7 324
  75.0224 0.7 61
  77.0384 0.6 52
  82.9437 0.7 61
  88.0161 0.4 35
  90.0333 2.1 184
  91.0406 0.7 61
  96.9837 1.4 122
  97.9797 0.6 52
  98.9982 2.8 245
  100.0171 2.3 201
  102.0329 0.6 52
  104.048 0.7 61
  105.0445 0.7 61
  108.9834 10.1 885
  109.9899 0.6 52
  110.9981 0.9 78
  115.0377 0.4 35
  117.0435 0.4 35
  117.0551 0.6 52
  118.0508 1.1 96
  123.9934 11.4 999
  125.0011 4 350
  130.038 0.6 52
  131.0587 1.9 166
  132.0672 0.7 61
  132.9599 10.9 955
  133.0625 0.6 52
  135.993 1.2 105
  138.0102 1.3 113
  139.0056 0.8 70
  144.96 3.9 341
  151.0178 0.9 78
  152.0121 2.4 210
  153.02 0.7 61
  158.0697 1.5 131
  159.0798 0.7 61
  159.9702 5 438
  160.9781 1.6 140
  164 1.2 105
  165.0193 0.9 78
  171.9716 1 87
  172.9659 2.2 192
  184.9654 0.6 52
  185.9721 0.8 70
  186.9802 0.8 70
  194.0469 0.9 78
//