ACCESSION: MSBNK-KWR-KW100704
RECORD_TITLE: 1,3-diphenylguanidine; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 eV FT-MS
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-00ke-3900000000-0ebc256a9925ee9e4cf5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0384 C6H5+ 1 77.0386 -2.51
  81.1021 C2H13N2O+ 1 81.1022 -1.86
  94.065 C6H8N+ 1 94.0651 -1.72
  119.0601 C7H7N2+ 1 119.0604 -2.08
  163.0859 C7H9N5+ 2 163.0852 3.77
  195.0913 C13H11N2+ 1 195.0917 -1.88
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  77.0384 68476.3 4
  81.1021 39549.4 2
  94.065 9904506 632
  119.0601 13459525 859
  163.0859 50249.4 3
  195.0913 15651666 999
//