ACCESSION: MSBNK-Eawag-EQ01078305
RECORD_TITLE: Apraclonidine; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10783
CH$NAME: Apraclonidine
CH$NAME: 2,6-bis(chloranyl)-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H10Cl2N4
CH$EXACT_MASS: 244.0282517
CH$SMILES: C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl
CH$IUPAC: InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)
CH$LINK: CAS 66711-21-5
CH$LINK: CHEBI 2788
CH$LINK: KEGG D07461
CH$LINK: PUBCHEM CID:2216
CH$LINK: INCHIKEY IEJXVRYNEISIKR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2130
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-271
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.701 min
MS$FOCUSED_ION: BASE_PEAK 245.0352
MS$FOCUSED_ION: PRECURSOR_M/Z 245.0355
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-00di-0940000000-6f5e2c692e9c8633eeea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0605 C2H7N2+ 1 59.0604 2.42
  69.0449 C3H5N2+ 1 69.0447 3.12
  71.0604 C3H7N2+ 1 71.0604 0.74
  133.0632 C7H7N3+ 1 133.0634 -1.59
  146.0714 C8H8N3+ 1 146.0713 1.16
  167.0247 C7H6ClN3+ 1 167.0245 1.14
  173.0819 C9H9N4+ 1 173.0822 -1.51
  174.0899 C9H10N4+ 1 174.09 -0.35
  174.9826 C6H5Cl2N2+ 1 174.9824 1.17
  175.0979 C9H11N4+ 1 175.0978 0.62
  181.0269 C7H6ClN4+ 1 181.0276 -3.7
  186.9825 C7H5Cl2N2+ 1 186.9824 0.47
  199.9773 C7H4Cl2N3+ 1 199.9777 -1.74
  201.9934 C7H6Cl2N3+ 1 201.9933 0.33
  209.0586 C9H10ClN4+ 1 209.0589 -1.03
  228.0088 C9H8Cl2N3+ 1 228.009 -0.72
  245.0355 C9H11Cl2N4+ 1 245.0355 -0.2
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  59.0605 1879018.1 65
  69.0449 721561.6 25
  71.0604 1070334.4 37
  133.0632 577043.3 20
  146.0714 1257407 44
  167.0247 1423829.2 49
  173.0819 6260701.5 219
  174.0899 28484890 999
  174.9826 10010141 351
  175.0979 5608340 196
  181.0269 2493001.2 87
  186.9825 1618259.9 56
  199.9773 5707979.5 200
  201.9934 2431792.5 85
  209.0586 13518334 474
  228.0088 1749596.6 61
  245.0355 11113628 389
//
