ACCESSION: MSBNK-MSSJ-MSJ02132
RECORD_TITLE: Diphenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [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$NAME: Diphenylguanidine
CH$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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 210.10366
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00kf-9800000000-193db8a1994bf108178e
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  40.006 34 [CH2N2-2H]-. 40.006688 0.001(17.2) C1N=N1 False
  41.0138 526 [CH2N2-H]- 41.014522 0.001(17.4) C1N=N1 True
  90.034 25 [C6H7N-3H]- 90.03492 0.001(10.2) NC=1C=CC=CC1 True
  92.0496 531 [C6H7N-H]- 92.05057 0.001(10.5) NC=1C=CC=CC1 True
  117.0449 999 [C7H8N2-3H]- 117.045822 0.001(7.8) N=CNC=1C=CC=CC1 True
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  40.006 3.3562 34
  41.0138 52.6116 526
  90.034 2.5413 25
  92.0496 53.1149 531
  117.0449 100 999
//