ACCESSION: MSBNK-MSSJ-MSJ02154
RECORD_TITLE: Triphenylguanidine; 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$NAME: Triphenylguanidine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₉H₁₇N₃
CH$EXACT_MASS: 287.14224
CH$SMILES: c1ccc(N=C(Nc2ccccc2)Nc2ccccc2)cc1
CH$IUPAC: InChI=1S/C19H17N3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H,(H2,20,21,22)
CH$LINK: CAS 101-01-9
CH$LINK: CHEMSPIDER 7258
CH$LINK: INCHIKEY FUPAJKKAHDLPAZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:7539

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$FOCUSED_ION: PRECURSOR_M/Z 288.14951
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00mo-9200000000-4692b2052702505eac14
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  39.0231 246 [CH4N2-5H]+ 38.997775 0.025(648.97) N=CN True
  77.0379 930 [C6H6-H]+ 77.038578 0.001(8.8) C=1C=CC=CC1 True
  92.0486 999 [C6H7N-H]+ 92.049472 0.001(9.48) NC=1C=CC=CC1 True
  94.0649 603 [C6H7N+H]+ 94.065123 0(2.37) NC=1C=CC=CC1 True
  117.0451 251 [C7H8N2-3H]+ 117.044725 0(3.21) N=CNC=1C=CC=CC1 True
  195.0918 353 [C13H12N2-H]+ 195.091678 0(0.62) N(=CNC=1C=CC=CC1)C=2C=CC=CC2 True
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  39.0231 24.6198 246
  51.0228 60.5836 605
  65.0379 84.484 844
  77.0379 93.1026 930
  78.0456 13.5995 136
  92.0486 100 999
  93.0555 15.27 153
  94.0649 60.3649 603
  117.0451 25.1672 251
  167.0731 34.5494 345
  168.0813 13.7184 137
  195.0918 35.3601 353
//