ACCESSION: MSBNK-Eawag-EQ01078301
RECORD_TITLE: Apraclonidine; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-0002-0090000000-488e94399bdcb48edd97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
245.0352 C9H11Cl2N4+ 1 245.0355 -1.26
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
245.0352 226236384 999
//