MassBank Record: AU109302

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Robenidine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU109302
RECORD_TITLE: Robenidine; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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 11.9 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$FOCUSED_ION: BASE_PEAK 279.1585 MS$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$SPLASH: splash10-001r-0907000000-780bd8d7441761d5b0e1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 125.0153 C7H6Cl+ 2 125.0153 0.4 138.01 C7H5ClN+ 2 138.0105 -3.37 139.0142 C8HN3+ 2 139.0165 -16.28 140.0071 C7H5[37]ClN+ 1 140.0081 -6.98 140.0258 C7H7ClN+ 2 140.0262 -2.7 142.0224 C7H7[37]ClN+ 1 142.0238 -9.76 153.0218 C7H6ClN2+ 3 153.0214 2.93 155.0363 C7H8ClN2+ 3 155.0371 -4.61 157.0334 C7H8[37]ClN2+ 1 157.0347 -7.78 178.0159 C8H5ClN3+ 3 178.0167 -4.14 179.0216 C9HN5+ 3 179.0226 -5.61 180.0127 C8H5[37]ClN3+ 1 180.0142 -8.43 180.032 C8H7ClN3+ 3 180.0323 -1.44 182.0305 C8H7[37]ClN3+ 1 182.0299 3.35 195.043 C8H8ClN4+ 2 195.0432 -0.82 196.0511 C8H9ClN4+ 2 196.051 0.45 263.0256 C14H11Cl2N+ 2 263.0263 -2.63 265.0239 C14H6ClN4+ 4 265.0276 -13.61 317.037 C15H11Cl2N4+ 1 317.0355 4.61 318.0337 C14H10Cl2N5+ 2 318.0308 9.25 334.0621 C15H14Cl2N5+ 1 334.0621 0.01 335.0657 C14[13]CH14Cl2N5+ 1 335.066 -0.83 336.0594 C15H14Cl[37]ClN5+ 1 336.0597 -0.9 337.0631 C14[13]CH14Cl[37]ClN5+ 1 337.063 0.15 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 125.0153 1744 123 138.01 3176 225 139.0142 448 31 140.0071 688 48 140.0258 3124 221 142.0224 528 37 153.0218 504 35 155.0363 7620 541 157.0334 1608 114 178.0159 4684 332 179.0216 720 51 180.0127 804 57 180.032 3032 215 182.0305 660 46 195.043 2252 159 196.0511 1216 86 263.0256 452 32 265.0239 388 27 317.037 1328 94 318.0337 320 22 334.0621 14068 999 335.0657 1976 140 336.0594 7400 525 337.0631 720 51 //