ACCESSION: MSBNK-UFZ-WANA2265213166PH
RECORD_TITLE: Clonidine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 0.548 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 4795557.5
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$SPLASH: splash10-001i-0290000000-3d7542b871418bdca6be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0602 C2H7N2+ 1 59.0604 -3.45
  69.0446 C3H5N2+ 1 69.0447 -2.21
  123.995 C6H3ClN+ 1 123.9949 1.03
  132.0683 C8H8N2+ 1 132.0682 0.89
  151.0186 C8H6ClN+ 1 151.0183 1.74
  152.0134 C7H5ClN2+ 1 152.0136 -1.37
  153.0216 C7H6ClN2+ 1 153.0214 1.02
  158.0716 C9H8N3+ 1 158.0713 1.99
  159.0794 C9H9N3+ 1 159.0791 1.59
  159.9717 C6H4Cl2N+ 1 159.9715 1.33
  160.087 C9H10N3+ 1 160.0869 0.43
  161.9872 C6H6Cl2N+ 1 161.9872 0.38
  164.0013 C7H3ClN3+ 1 164.001 1.77
  171.9716 C7H4Cl2N+ 1 171.9715 0.12
  172.9667 C6H3Cl2N2+ 1 172.9668 -0.48
  184.9668 C7H3Cl2N2+ 1 184.9668 0.32
  185.9873 C8H6Cl2N+ 1 185.9872 0.47
  186.9825 C7H5Cl2N2+ 1 186.9824 0.33
  194.048 C9H9ClN3+ 1 194.048 0.25
  195.056 C9H10ClN3+ 1 195.0558 1.35
  212.9981 C9H7Cl2N2+ 1 212.9981 0.08
  230.0247 C9H10Cl2N3+ 1 230.0246 0.2
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  59.0602 24625.6 47
  69.0446 18345.8 35
  123.995 1225.4 2
  132.0683 1861.9 3
  151.0186 4165.6 8
  152.0134 1913.3 3
  153.0216 4220.8 8
  158.0716 1100.5 2
  159.0794 5879.2 11
  159.9717 13102.1 25
  160.087 7382.2 14
  161.9872 7512.6 14
  164.0013 3072.5 5
  171.9716 25704.3 49
  172.9667 4284.3 8
  184.9668 4863.5 9
  185.9873 7879.6 15
  186.9825 35967.7 69
  194.048 19235.6 37
  195.056 4178.3 8
  212.9981 101287.5 195
  230.0247 516258.3 999
//