ACCESSION: MSBNK-Eawag-EQ01078306
RECORD_TITLE: Apraclonidine; LC-ESI-QFT; MS2; CE: 50%; 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 50 % (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$SPLASH: splash10-00di-0900000000-0672e51fb0c8085412e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0604 C3H7N2+ 1 71.0604 -0.22
  141.0213 C6H6ClN2+ 1 141.0214 -0.85
  146.0715 C8H8N3+ 1 146.0713 1.26
  147.0791 C8H9N3+ 1 147.0791 -0.2
  147.9712 C5H4Cl2N+ 1 147.9715 -2.52
  148.0749 C7H8N4+ 1 148.0743 3.54
  154.0163 C6H5ClN3+ 1 154.0167 -2.39
  167.0246 C7H6ClN3+ 1 167.0245 0.59
  173.0821 C9H9N4+ 1 173.0822 -0.18
  174.0899 C9H10N4+ 1 174.09 -0.53
  174.9825 C6H5Cl2N2+ 1 174.9824 0.3
  175.0975 C9H11N4+ 1 175.0978 -2.08
  199.9776 C7H4Cl2N3+ 1 199.9777 -0.21
  209.0587 C9H10ClN4+ 1 209.0589 -0.74
  245.0357 C9H11Cl2N4+ 1 245.0355 0.73
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  71.0604 1790248 116
  141.0213 1062926.1 68
  146.0715 1793795.2 116
  147.0791 4483801 290
  147.9712 2906176 188
  148.0749 823801.5 53
  154.0163 1006769.7 65
  167.0246 1859634.5 120
  173.0821 4719100 306
  174.0899 15396267 999
  174.9825 12533907 813
  175.0975 3894293.5 252
  199.9776 4561177.5 295
  209.0587 3104309.8 201
  245.0357 953236.4 61
//
