MassBank Record: AU109303



 Robenidine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU109303
RECORD_TITLE: Robenidine; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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$FOCUSED_ION: BASE_PEAK 279.1587 MS$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$SPLASH: splash10-0a70-0900000000-a3ec52dd978c227cbccb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 125.015 C7H6Cl+ 2 125.0153 -2.35 138.0097 C7H5ClN+ 2 138.0105 -5.49 140.0069 C7H5[37]ClN+ 1 140.0081 -8.41 140.0254 C7H7ClN+ 2 140.0262 -5.67 142.0223 C7H7[37]ClN+ 1 142.0238 -10.19 143.0468 C8H5N3+ 2 143.0478 -7.09 151.0045 C7H4ClN2+ 2 151.0058 -8.61 153.0023 C6H9Cl[37]Cl+ 1 153.0052 -18.57 153.0209 C7H6ClN2+ 3 153.0214 -3.07 155.0362 C7H8ClN2+ 3 155.0371 -5.26 157.0329 C7H8[37]ClN2+ 1 157.0347 -11.21 171.0664 C9H7N4+ 2 171.0665 -0.55 178.0162 C8H5ClN3+ 3 178.0167 -2.5 179.0226 C9HN5+ 3 179.0226 -0.39 180.0126 C8H5[37]ClN3+ 1 180.0142 -9.32 182.0296 C7H12Cl[37]ClN+ 1 182.0317 -11.6 195.0432 C8H8ClN4+ 2 195.0432 0 196.0503 C8H9ClN4+ 2 196.051 -3.51 197.0409 C7H13Cl[37]ClN2+ 1 197.0426 -8.54 262.0156 C15H5ClN3+ 3 262.0167 -3.84 263.0224 C15H6ClN3+ 4 263.0245 -7.85 334.0634 C15H14Cl2N5+ 1 334.0621 4.1 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 125.015 2588 260 138.0097 9940 999 140.0069 1672 168 140.0254 3116 313 142.0223 668 67 143.0468 1096 110 151.0045 1692 170 153.0023 356 35 153.0209 788 79 155.0362 8484 852 157.0329 2100 211 171.0664 328 32 178.0162 6708 674 179.0226 1260 126 180.0126 1556 156 182.0296 536 53 195.0432 2428 244 196.0503 384 38 197.0409 616 61 262.0156 364 36 263.0224 380 38 334.0634 412 41 //