ACCESSION: MSBNK-MSSJ-MSJ02157
RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 20 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 286.13496
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-9000000000-c994e8b8c9a9f5a3436f
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
92.0503 999 [C6H7N-H]- 92.05057 0(2.93) NC=1C=CC=CC1 True
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
92.0503 100 999
//