ACCESSION: MSBNK-MSSJ-MSJ02184
RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [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$NAME: Cyanophenylguanidine
CH$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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 161.08216
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0296-1900000000-0290a9d449d037d25301
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  43.0289 395 [CH4N2-H]+ 43.029075 0(4.07) N=CN True
  102.0344 88 [C7H5N-H]+ 102.033825 0.001(5.64) N#CC=1C=CC=CC1 True
  117.0451 128 [C7H6N2-H]+ 117.044727 0(3.19) N#CC1=CC=C(N)C=C1 True
  119.0591 884 [C7H6N2+H]+ 119.060377 0.001(10.73) N#CC1=CC=C(N)C=C1 True
  130.0407 72 [C7H9N3-5H]+ 130.03996 0(5.7) NC(=N)Nc1ccccc1 True
  144.0538 924 [C8H7N3-H]+ 144.055622 0.002(12.65) N#CC1=CC=C(C=C1)NC=N True
  161.0803 999 [C8H8N4+H]+ 161.082167 0.002(11.59) N#CC1=CC=C(C=C1)NC(=N)N True
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  43.0289 39.5521 395
  102.0344 8.8559 88
  117.0451 12.7841 128
  119.0591 88.5238 884
  130.0407 7.2291 72
  144.0538 92.4702 924
  161.0803 100 999
//