ACCESSION: MSBNK-BAFG-CSL23111016084
RECORD_TITLE: Clonidine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-000x-4950000000-a5cc238bccbbb40a2324
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  42.0336 1.6 46
  44.0493 30.6 883
  59.0603 1.6 46
  69.0443 1.9 54
  108.9822 1.2 34
  115.0261 0.6 17
  123.994 2.9 83
  125.0016 0.5 14
  126.0089 0.4 11
  131.0597 0.9 25
  132.0659 0.7 20
  132.9594 2.7 77
  135.9944 1.4 40
  138.0104 0.7 20
  144.9594 3 86
  151.004 0.6 17
  151.017 4.2 121
  152.0121 1.8 51
  153.0207 1.7 49
  158.0695 1.7 49
  158.9769 1.5 43
  159.0786 1.9 54
  159.9703 8.9 256
  160.0845 2.4 69
  160.978 0.8 23
  161.988 1.5 43
  163.9998 3 86
  165.0215 0.6 17
  167.0272 0.5 14
  171.9703 7.5 216
  172.9656 2.6 75
  184.966 3.2 92
  185.9853 4.7 135
  186.9816 8.8 254
  194.0471 4.7 135
  212.9972 16.6 479
  230.024 34.6 999
//
