ACCESSION: MSBNK-MSSJ-MSJ02126
RECORD_TITLE: Diphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 60 V
DATE: 2021.10.06
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 22HP8019 to the Mass Spectrometry Society of Japan.
COMMENT: The sample was injected by direct infusion.

CH$NAME: Diphenylguanidine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₃H₁₃N₃
CH$EXACT_MASS: 211.11093
CH$SMILES: C1=CC=C(C=C1)NC(=NC2=CC=CC=C2)N
CH$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: CHEMSPIDER 7313
CH$LINK: INCHIKEY OWRCNXZUPFZXOS-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:7594

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 212.11821
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0gdl-9000000000-d969df0cb5fb2e685e8f
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  39.0232 255 [C3H4-H]+ 39.022927 0(7.0) C1=CC1 True
  50.0156 197 [C4H4-2H]+. 50.015102 0(10.0) C1=CC=C1 False
  51.0224 869 [C4H4-H]+ 51.022927 0(10.3) C1=CC=C1 True
  65.0382 992 [C5H6-H]+ 65.038577 0(5.8) C1=CC=CC1 True
  77.0379 999 [C6H6-H]+ 77.038578 0.001(8.8) C=1C=CC=CC1 True
  92.0493 695 [C6H7N-H]+ 92.049472 0(1.87) C1=CC=CCC=N1 True
  94.0651 523 [C6H7N+H]+ 94.065123 0(0.24) NC=1C=CC=CC1 True
  119.0609 273 [C7H8N2-H]+ 119.060375 0.001(4.41) N(=CN)C=1C=CC=CC1 True
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  39.0232 25.549 255
  50.0156 19.6913 197
  51.0224 87.0286 869
  65.0382 99.3223 992
  77.0379 100 999
  92.0493 69.5452 695
  94.0651 52.3583 523
  119.0609 27.2935 273
//