ACCESSION: MSBNK-MSSJ-MSJ02153
RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00kg-9500000000-eba5ad97bdc22829fcd8
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  39.0236 45 [CH4N2-5H]+ 38.997775 0.026(661.78) N=CN True
  77.038 644 [C6H6-H]+ 77.038578 0.001(7.5) C=1C=CC=CC1 True
  92.0486 662 [C6H7N-H]+ 92.049472 0.001(9.48) NC=1C=CC=CC1 True
  94.0646 605 [C6H7N+H]+ 94.065123 0.001(5.56) NC=1C=CC=CC1 True
  117.0447 349 [C7H8N2-3H]+ 117.044725 0(0.21) N=CNC=1C=CC=CC1 True
  195.0903 999 [C13H12N2-H]+ 195.091678 0.001(7.06) N(=CNC=1C=CC=CC1)C=2C=CC=CC2 True
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  39.0236 4.5455 45
  51.0234 10.7164 107
  65.038 59.3239 593
  77.038 64.4815 644
  78.0461 6.1497 61
  92.0486 66.2816 662
  93.0545 12.761 127
  94.0646 60.5784 605
  117.0447 34.9637 349
  167.0736 15.9996 160
  168.0809 27.6287 276
  195.0903 100 999
//