ACCESSION: MSBNK-MSSJ-MSJ02190
RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 10 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$NAME: Cyanophenylguanidine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₈H₈N₄
CH$EXACT_MASS: 160.07488
CH$SMILES: N#Cc1ccc(NC(=N)N)cc1
CH$IUPAC: InChI=1S/C8H8N4/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4H,(H4,10,11,12)
CH$LINK: CAS 5637-42-3
CH$LINK: CHEMSPIDER 14659069
CH$LINK: INCHIKEY BTDGLZSKNFJBER-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:17747914

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 159.0676
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-066r-0900000000-e2ef692ebac217933980
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.014 81 [CH4N2-3H]- 41.014522 0.001(12.74) N=CN True
  117.0453 999 [C7H6N2-H]- 117.045824 0.001(4.48) N#CC1=CC=C(N)C=C1 True
  159.0671 931 [C8H8N4-H]- 159.067614 0.001(3.23) N#CC1=CC=C(C=C1)NC(=N)N True
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  41.014 8.0991 81
  117.0453 100 999
  159.0671 93.1846 931
//