ACCESSION: MSBNK-MSSJ-MSJ02152
RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00kg-9700000000-9e0055be43a558b06ed9
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  77.0385 401 [C6H6-H]+ 77.038578 0(1.01) C=1C=CC=CC1 True
  92.0486 712 [C6H7N-H]+ 92.049472 0.001(9.48) NC=1C=CC=CC1 True
  94.0645 677 [C6H7N+H]+ 94.065123 0.001(6.62) NC=1C=CC=CC1 True
  117.045 238 [C7H8N2-3H]+ 117.044725 0(2.35) N=CNC=1C=CC=CC1 True
  195.0899 999 [C13H12N2-H]+ 195.091678 0.002(9.12) N(=CNC=1C=CC=CC1)C=2C=CC=CC2 True
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  65.0386 29.5259 295
  77.0385 40.1435 401
  92.0486 71.3046 712
  93.0541 7.0323 70
  94.0645 67.8008 677
  117.045 23.8655 238
  168.081 27.6483 276
  195.0899 100 999
  196.0947 31.7045 317
//