ACCESSION: MSBNK-BAFG-CSL23111016077
RECORD_TITLE: Clonidine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-00e9-7900000000-ef9b3380b08f24d3b4e8
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  41.0251 0.8 82
  42.02 0.5 51
  42.0329 1.9 195
  43.0285 0.6 61
  44.0491 6.1 628
  48.9834 1.5 154
  51.0233 0.5 51
  62.0142 0.6 61
  63.0227 1.5 154
  64.0183 0.8 82
  72.9832 6.1 628
  73.0048 0.4 41
  74.0144 7.1 731
  75.0219 2 205
  76.0177 0.5 51
  77.0376 0.7 72
  82.9434 1.3 133
  84.9829 0.7 72
  88.0176 1.1 113
  89.0373 0.7 72
  90.0329 2.8 288
  91.0412 0.9 92
  96.9832 1.9 195
  97.9785 0.8 82
  98.9991 2.4 247
  100.0175 2.7 278
  102.033 1.1 113
  104.0487 0.9 92
  105.0433 1 102
  106.9445 0.7 72
  108.9828 9.7 999
  109.9906 0.5 51
  110.9988 1 102
  116.0473 0.5 51
  117.0535 0.6 61
  118.0505 0.8 82
  123.9931 7.9 813
  125.0017 4 411
  130.0379 1 102
  131.0597 2.7 278
  132.96 7.9 813
  133.0639 0.5 51
  135.9939 0.9 92
  138.0087 0.8 82
  144.9593 0.8 82
  152.0118 1 102
  158.0698 1.1 113
  159.9702 1.8 185
  160.9777 1.1 113
  172.9663 0.6 61
//