MassBank Record: AU248704



 1,3-Diphenylguanidine; 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

ACCESSION: AU248704
RECORD_TITLE: 1,3-Diphenylguanidine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: , Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2487

CH$NAME: 1,3-Diphenylguanidine CH$NAME: 1,2-diphenylguanidine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H13N3 CH$EXACT_MASS: 211.1109474 CH$SMILES: N=C(NC1=CC=CC=C1)NC1=CC=CC=C1 CH$IUPAC: InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) CH$LINK: CAS 102-06-7 CH$LINK: PUBCHEM CID:7594 CH$LINK: INCHIKEY OWRCNXZUPFZXOS-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 7313 CH$LINK: COMPTOX DTXSID3025178
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 4.446 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 212.1181 MS$FOCUSED_ION: PRECURSOR_M/Z 212.1182 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-014i-0900000000-de4bd02cc3330fc68b98 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.0444 C7H5N2+ 1 117.0447 -2.79 119.0596 C7H7N2+ 1 119.0604 -6.92 120.0633 C6[13]CH7N2+ 1 120.0643 -8.07 167.0732 C12H9N+ 1 167.073 1.63 168.0783 C12H10N+ 1 168.0808 -14.43 195.0903 C13H11N2+ 1 195.0917 -6.85 196.0918 C12[13]CH11N2+ 1 196.0956 -19.06 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 117.0444 312 25 119.0596 12304 999 120.0633 1220 99 167.0732 1204 97 168.0783 708 57 195.0903 3840 311 196.0918 524 42 //