ACCESSION: MSBNK-Athens_Univ-AU248703
RECORD_TITLE: 1,3-Diphenylguanidine; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 4.411 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$FOCUSED_ION: BASE_PEAK 212.1178
MS$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$SPLASH: splash10-014j-0910000000-a11d642eb2ef9a837062
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.044 C7H5N2+ 1 117.0447 -5.99
  119.0597 C7H7N2+ 1 119.0604 -5.45
  120.0628 C6[13]CH7N2+ 1 120.0643 -12.71
  167.0733 C12H9N+ 1 167.073 1.87
  168.0797 C12H10N+ 1 168.0808 -6.16
  195.0911 C13H11N2+ 1 195.0917 -3.12
  196.0941 C12[13]CH11N2+ 1 196.0956 -7.76
  197.0975 C11[13]C2H11N2+ 1 197.0989 -7.36
  212.1174 C13H14N3+ 1 212.1182 -3.78
  213.1191 C12[13]CH14N3+ 1 213.1221 -14.4
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  117.044 448 11
  119.0597 39396 999
  120.0628 4140 104
  167.0733 304 7
  168.0797 1632 41
  195.0911 27944 708
  196.0941 4624 117
  197.0975 432 10
  212.1174 8492 215
  213.1191 892 22
//