ACCESSION: MSBNK-BAFG-CSL23111016081
RECORD_TITLE: Clonidine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0596-2900000000-f4065f2e1d36b6e88ce9
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  42.0341 1.9 121
  44.049 15.6 999
  59.0592 0.8 51
  69.0443 0.5 32
  72.983 1 64
  74.0141 1.2 76
  75.0216 0.5 32
  82.9434 0.4 25
  90.0334 1 64
  96.9823 0.6 38
  98.9984 1.5 96
  100.0168 1.9 121
  104.0485 0.8 51
  108.9827 6.5 416
  115.029 0.6 38
  116.0474 0.6 38
  117.0428 0.5 32
  118.0511 1.1 70
  123.9937 8.4 537
  125.0022 2.1 134
  126.0104 0.5 32
  131.0594 2.3 147
  132.0672 1.6 102
  132.96 8.8 563
  133.0611 0.7 44
  135.9952 2.1 134
  138.0096 1 64
  139.007 0.7 44
  144.9594 4.8 307
  151.0172 2.4 153
  152.0122 2.6 166
  153.0218 0.8 51
  158.0696 1.3 83
  158.9732 0.5 32
  159.0785 1.1 70
  159.971 10 640
  160.0862 1.4 89
  160.978 1.5 96
  163.9991 3.8 243
  165.021 0.6 38
  167.039 0.7 44
  171.9706 3 192
  172.9666 3.2 204
  184.9644 1.8 115
  185.9871 1.5 96
  186.9806 3.1 198
  194.0472 1.9 121
  212.9977 2.5 160
  230.0252 1.3 83
//