ACCESSION: MSBNK-UFZ-WANA2265155BE0PH
RECORD_TITLE: Clonidine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Clonidine
CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₉Cl₂N₃
CH$EXACT_MASS: 229.017352648
CH$SMILES: ClC1=CC=CC(Cl)=C1NC1=NCCN1
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$LINK: CHEBI 3757
CH$LINK: KEGG D00281
CH$LINK: PUBCHEM CID:2803
CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2701
CH$LINK: COMPTOX DTXSID6022846

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.556 min

MS$FOCUSED_ION: BASE_PEAK 230.0254
MS$FOCUSED_ION: PRECURSOR_M/Z 230.0246
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4227135.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-001i-0090000000-d89742e17c1991be8230
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0603 C2H7N2+ 1 59.0604 -0.45
  69.0449 C3H5N2+ 1 69.0447 2.99
  186.9831 C7H5Cl2N2+ 1 186.9824 3.44
  194.0484 C9H9ClN3+ 1 194.048 2.51
  212.9989 C9H7Cl2N2+ 1 212.9981 3.79
  230.0255 C9H10Cl2N3+ 1 230.0246 3.8
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.0603 5346.5 16
  69.0449 5434.3 16
  186.9831 5754.4 17
  194.0484 2767.6 8
  212.9989 21090.5 63
  230.0255 330648.4 999
//