ACCESSION: MSBNK-UFZ-WANA2265237762PH
RECORD_TITLE: Clonidine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-001i-1890000000-27cb83a01577ccc6d36a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0603 C2H7N2+ 1 59.0604 -0.67
  69.0448 C3H5N2+ 1 69.0447 1.21
  70.0526 C3H6N2+ 1 70.0525 0.16
  123.9951 C6H3ClN+ 1 123.9949 1.77
  132.0689 C8H8N2+ 1 132.0682 4.94
  132.961 C5H3Cl2+ 1 132.9606 3.12
  138.0109 C7H5ClN+ 1 138.0105 2.97
  151.0065 C7H4ClN2+ 1 151.0058 4.79
  151.0187 C8H6ClN+ 1 151.0183 2.65
  152.0143 C7H5ClN2+ 1 152.0136 4.65
  153.0218 C7H6ClN2+ 1 153.0214 2.32
  158.0716 C9H8N3+ 1 158.0713 1.79
  158.9767 C7H5Cl2+ 1 158.9763 2.76
  159.0794 C9H9N3+ 1 159.0791 1.97
  159.972 C6H4Cl2N+ 1 159.9715 3.04
  160.0872 C9H10N3+ 1 160.0869 1.96
  160.9798 C6H5Cl2N+ 1 160.9794 2.65
  161.9873 C6H6Cl2N+ 1 161.9872 0.75
  164.0014 C7H3ClN3+ 1 164.001 2.51
  166.0167 C7H5ClN3+ 1 166.0167 0.2
  166.0284 C8H7ClN2+ 1 166.0292 -4.87
  171.972 C7H4Cl2N+ 1 171.9715 2.96
  172.9672 C6H3Cl2N2+ 1 172.9668 2.43
  184.9673 C7H3Cl2N2+ 1 184.9668 3.04
  185.9877 C8H6Cl2N+ 1 185.9872 2.53
  186.9829 C7H5Cl2N2+ 1 186.9824 2.45
  194.0484 C9H9ClN3+ 1 194.048 2.14
  195.0562 C9H10ClN3+ 1 195.0558 1.98
  212.9985 C9H7Cl2N2+ 1 212.9981 2.16
  230.0252 C9H10Cl2N3+ 1 230.0246 2.39
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  59.0603 15073.2 91
  69.0448 10875.8 65
  70.0526 1353.2 8
  123.9951 6154.8 37
  132.0689 3079.6 18
  132.961 3178.9 19
  138.0109 1998.6 12
  151.0065 1169.3 7
  151.0187 9780.4 59
  152.0143 2948.5 17
  153.0218 6624.5 40
  158.0716 3234.9 19
  158.9767 1703.3 10
  159.0794 7960 48
  159.972 30904.8 187
  160.0872 9322.2 56
  160.9798 2466.1 14
  161.9873 4982.9 30
  164.0014 7355 44
  166.0167 2256.9 13
  166.0284 1415.1 8
  171.972 31638.9 191
  172.9672 13842.8 83
  184.9673 9620.9 58
  185.9877 14416.8 87
  186.9829 42430.9 257
  194.0484 16598.5 100
  195.0562 3485 21
  212.9985 78511.6 475
  230.0252 164920 999
//