ACCESSION: MSBNK-UFZ-WANA226525AF82PH
RECORD_TITLE: Clonidine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-075i-0920000000-9ef397e5ad241320156d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0603 C2H7N2+ 1 59.0604 -1.77
  69.0447 C3H5N2+ 1 69.0447 -0.22
  70.0526 C3H6N2+ 1 70.0525 0.16
  123.9951 C6H3ClN+ 1 123.9949 2.14
  132.0685 C8H8N2+ 1 132.0682 2.28
  132.961 C5H3Cl2+ 1 132.9606 2.43
  138.0109 C7H5ClN+ 1 138.0105 3.08
  151.006 C7H4ClN2+ 1 151.0058 1.96
  151.0187 C8H6ClN+ 1 151.0183 2.24
  152.014 C7H5ClN2+ 1 152.0136 2.94
  153.0216 C7H6ClN2+ 1 153.0214 1.22
  158.0716 C9H8N3+ 1 158.0713 1.99
  158.9767 C7H5Cl2+ 1 158.9763 2.85
  159.0793 C9H9N3+ 1 159.0791 1.2
  159.9719 C6H4Cl2N+ 1 159.9715 2
  160.0872 C9H10N3+ 1 160.0869 1.96
  160.98 C6H5Cl2N+ 1 160.9794 3.79
  161.9872 C6H6Cl2N+ 1 161.9872 0.38
  164.0013 C7H3ClN3+ 1 164.001 1.68
  166.017 C7H5ClN3+ 1 166.0167 2.04
  166.0293 C8H7ClN2+ 1 166.0292 0.27
  171.9719 C7H4Cl2N+ 1 171.9715 1.99
  172.9671 C6H3Cl2N2+ 1 172.9668 1.73
  184.9673 C7H3Cl2N2+ 1 184.9668 2.63
  185.9876 C8H6Cl2N+ 1 185.9872 2.44
  186.9828 C7H5Cl2N2+ 1 186.9824 1.8
  194.0482 C9H9ClN3+ 1 194.048 1.2
  212.9984 C9H7Cl2N2+ 1 212.9981 1.44
  230.0251 C9H10Cl2N3+ 1 230.0246 1.86
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  59.0603 10804 220
  69.0447 7886.3 161
  70.0526 1601.1 32
  123.9951 14876.1 303
  132.0685 4043.7 82
  132.961 11899 243
  138.0109 3161.2 64
  151.006 2200.8 44
  151.0187 12305.1 251
  152.014 7810.3 159
  153.0216 4814.8 98
  158.0716 6489.1 132
  158.9767 2028.6 41
  159.0793 7508.5 153
  159.9719 48886.4 999
  160.0872 10070.8 205
  160.98 2837.2 57
  161.9872 1862.4 38
  164.0013 14214.8 290
  166.017 3351.4 68
  166.0293 1270.6 25
  171.9719 31562 644
  172.9671 28494.1 582
  184.9673 12399.1 253
  185.9876 14855.9 303
  186.9828 36321 742
  194.0482 16593.8 339
  212.9984 48499.6 991
  230.0251 42994 878
//