MassBank Record: AU109305

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Robenidine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU109305
RECORD_TITLE: Robenidine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1093

CH$NAME: Robenidine CH$NAME: 1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H13Cl2N5 CH$EXACT_MASS: 333.0548008 CH$SMILES: C1=CC(=CC=C1/C=N/NC(=N)N/N=C/C2=CC=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)/b19-9+,20-10+ CH$LINK: CAS 25875-51-8 CH$LINK: KEGG D08486 CH$LINK: PUBCHEM CID:9570438 CH$LINK: INCHIKEY MOOFYEJFXBSZGE-LQGKIZFRSA-N CH$LINK: CHEMSPIDER 7844905
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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 11.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 334.0617 MS$FOCUSED_ION: PRECURSOR_M/Z 334.0621 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-000l-0900000000-80493ad10972c59e869f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 110.9991 C6H4Cl+ 1 110.9996 -4.47 116.0361 C7H4N2+ 2 116.0369 -6.93 123.9948 C6H3ClN+ 1 123.9949 -0.65 125.0144 C7H6Cl+ 2 125.0153 -6.83 138.0097 C7H5ClN+ 2 138.0105 -6.03 139.016 C8HN3+ 2 139.0165 -3.37 140.0078 C7H5[37]ClN+ 1 140.0081 -2.09 140.0254 C7H7ClN+ 2 140.0262 -5.09 143.0463 C8H5N3+ 2 143.0478 -10.24 151.0054 C7H4ClN2+ 2 151.0058 -2.2 151.021 C8H6ClN+ 2 151.0183 17.84 153.0191 C8HN4+ 3 153.0196 -2.84 155.0359 C8H3N4+ 3 155.0352 4.15 164.002 C6H8Cl2N+ 2 164.0028 -4.94 178.0169 C8H5ClN3+ 3 178.0167 1.26 195.0441 C8H8ClN4+ 2 195.0432 4.48 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 110.9991 776 179 116.0361 372 85 123.9948 1632 377 125.0144 1152 266 138.0097 4324 999 139.016 508 117 140.0078 1380 318 140.0254 848 195 143.0463 1156 267 151.0054 920 212 151.021 364 84 153.0191 976 225 155.0359 1372 316 164.002 328 75 178.0169 612 141 195.0441 1484 342 //