MassBank Record: AU109304

Home Search Record Index Data Privacy Imprint


Robenidine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU109304
RECORD_TITLE: Robenidine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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$FOCUSED_ION: BASE_PEAK 334.0623 MS$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$SPLASH: splash10-0553-0900000000-a8058256dc53a5ad0fca PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 110.9997 C6H4Cl+ 1 110.9996 1.03 123.9954 C6H3ClN+ 1 123.9949 4.17 125.0149 C7H6Cl+ 2 125.0153 -3.1 138.0102 C7H5ClN+ 2 138.0105 -1.95 139.016 C8HN3+ 2 139.0165 -3.91 140.007 C7H5[37]ClN+ 1 140.0081 -7.6 140.0255 C7H7ClN+ 2 140.0262 -4.65 143.0482 C8H5N3+ 2 143.0478 2.73 151.0056 C7H4ClN2+ 2 151.0058 -1 152.0108 C8N4+ 3 152.0117 -6.04 153.0201 C8HN4+ 3 153.0196 3.13 154.0293 C7H7ClN2+ 3 154.0292 0.38 155.0163 C4H9Cl2N2+ 2 155.0137 16.31 155.037 C7H8ClN2+ 3 155.0371 -0.17 157.0332 C7H8[37]ClN2+ 1 157.0347 -9.39 178.0167 C8H5ClN3+ 3 178.0167 0.32 179.0215 C9HN5+ 3 179.0226 -6.14 180.0148 C7H10Cl[37]ClN+ 1 180.0161 -7.33 195.0443 C7H13Cl2N2+ 2 195.045 -3.95 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 110.9997 740 91 123.9954 944 116 125.0149 1816 223 138.0102 8100 999 139.016 920 113 140.007 1444 178 140.0255 2096 258 143.0482 2008 247 151.0056 2004 247 152.0108 300 37 153.0201 772 95 154.0293 516 63 155.0163 316 38 155.037 4396 542 157.0332 852 105 178.0167 2500 308 179.0215 412 50 180.0148 636 78 195.0443 1472 181 //