ACCESSION: MSBNK-Athens_Univ-AU272003
RECORD_TITLE: Clonidine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2720

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$EXACT_MASS: 229.0173526
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.702 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 230.0247
MS$FOCUSED_ION: PRECURSOR_M/Z 230.0246
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0190000000-9efd7bb1024115b569d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  151.0173 C9HN3+ 2 151.0165 5.47
  153.0198 C7H6ClN2+ 1 153.0214 -10.41
  158.0708 C9H8N3+ 1 158.0713 -3.27
  159.0779 C9H9N3+ 1 159.0791 -7.27
  159.9705 C6H4Cl2N+ 1 159.9715 -6.73
  160.0856 C9H10N3+ 1 160.0869 -8.45
  161.9673 C6H4Cl[37]ClN+ 1 161.9691 -11.56
  161.9863 C7HClN3+ 2 161.9854 5.61
  164 C7H3ClN3+ 2 164.001 -6.37
  171.9704 C7H4Cl2N+ 1 171.9715 -6.81
  172.966 C6H3Cl2N2+ 1 172.9668 -4.57
  173.9679 C7H4Cl[37]ClN+ 1 173.9691 -7.22
  184.966 C7H3Cl2N2+ 1 184.9668 -4.22
  185.9861 C8H6Cl2N+ 2 185.9872 -5.7
  186.9816 C7H5Cl2N2+ 1 186.9824 -4.28
  187.9835 C8H6Cl[37]ClN+ 1 187.9848 -6.64
  188.9783 C7H5Cl[37]ClN2+ 1 188.98 -9.04
  194.047 C9H9ClN3+ 1 194.048 -4.75
  195.0537 C9H10ClN3+ 1 195.0558 -10.7
  196.0443 C9H9[37]ClN3+ 1 196.0455 -6.48
  212.9977 C9H7Cl2N2+ 1 212.9981 -1.99
  214.0011 C8[13]CH7Cl2N2+ 1 214.002 -4.17
  214.9947 C9H7Cl[37]ClN2+ 1 214.9957 -4.56
  230.0244 C9H10Cl2N3+ 1 230.0246 -1.13
  231.0271 C8[13]CH10Cl2N3+ 1 231.0285 -6.31
  232.0215 C9H10Cl[37]ClN3+ 1 232.0222 -3.04
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  151.0173 11936 8
  153.0198 9720 7
  158.0708 6732 5
  159.0779 14460 10
  159.9705 24864 18
  160.0856 15924 11
  161.9673 13080 9
  161.9863 9052 6
  164 7264 5
  171.9704 34736 26
  172.966 8284 6
  173.9679 19712 14
  184.966 9476 7
  185.9861 15664 11
  186.9816 54952 41
  187.9835 12716 9
  188.9783 32036 23
  194.047 35504 26
  195.0537 11628 8
  196.0443 8856 6
  212.9977 166248 124
  214.0011 14592 10
  214.9947 83892 62
  230.0244 1334268 999
  231.0271 109488 81
  232.0215 840264 629
//