ACCESSION: MSBNK-Athens_Univ-AU248706
RECORD_TITLE: 1,3-Diphenylguanidine; LC-ESI-QTOF; MS2; CE: Ramp 18.4-27.7 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.4-27.7 eV
AC$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 4.435 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$FOCUSED_ION: BASE_PEAK 212.1174
MS$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$SPLASH: splash10-03di-0790000000-6b60fe3babb2079cc503
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0379 C4H5+ 1 53.0386 -13.24
  92.0499 C6H6N+ 1 92.0495 5.06
  94.0656 C6H8N+ 1 94.0651 4.86
  95.0493 C4H5N3+ 1 95.0478 15.58
  95.0686 C5[13]CH8N+ 1 95.069 -4.86
  119.0599 C7H7N2+ 1 119.0604 -3.68
  120.063 C6[13]CH7N2+ 1 120.0643 -10.7
  168.0803 C12H10N+ 1 168.0808 -2.6
  195.0909 C13H11N2+ 1 195.0917 -3.9
  196.094 C12[13]CH11N2+ 1 196.0956 -8
  212.1176 C13H14N3+ 1 212.1182 -2.78
  213.1206 C12[13]CH14N3+ 1 213.1221 -6.99
  214.1221 C11[13]C2H14N3+ 1 214.1255 -15.71
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0379 728 5
  92.0499 968 6
  94.0656 7600 54
  95.0493 968 6
  95.0686 772 5
  119.0599 68976 492
  120.063 5588 39
  168.0803 796 5
  195.0909 50312 359
  196.094 5252 37
  212.1176 139904 999
  213.1206 14700 104
  214.1221 1044 7
//