MassBank Record: KW100702



 1,3-diphenylguanidine; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW100702
RECORD_TITLE: 1,3-diphenylguanidine; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+
DATE: 2017.03.12
AUTHORS: , Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1007

CH$NAME: 1,3-diphenylguanidine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H13N3 CH$EXACT_MASS: 211.1109 CH$SMILES: N=C(Nc1ccccc1)Nc2ccccc2 CH$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: Orbitrap Classic, Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 35 eV FT-MS AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.592 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 212.1181 MS$FOCUSED_ION: PRECURSOR_M/Z 212.1182 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0
PK$SPLASH: splash10-00ke-2910000000-4e2ea16fa483ee28a01a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0386 C6H5+ 1 77.0386 0.17 94.065 C6H8N+ 1 94.0651 -1.47 119.0602 C7H7N2+ 1 119.0604 -1.5 195.0913 C13H11N2+ 1 195.0917 -1.8 212.118 C13H14N3+ 1 212.1182 -1.15 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 77.0386 159340.1 9 94.065 10281335 589 119.0602 14454020 828 195.0913 17424518 999 212.118 4413437.5 253 //

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