ACCESSION: MSBNK-MSSJ-MSJ02175
RECORD_TITLE: Cyanoguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 60 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$NAME: Cyanoguanidine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂H₄N₄
CH$EXACT_MASS: 84.04358
CH$SMILES: N#CNC(=N)N
CH$IUPAC: InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6)
CH$LINK: CAS 461-58-5
CH$LINK: CHEMSPIDER 9611
CH$LINK: INCHIKEY QGBSISYHAICWAH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10005

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 85.05086
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9000000000-884bc5e814e0340a9dae
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  27.0122 34 [CHN]+ 27.01035 0.002(68.49) N#C False
  28.02 221 [CHN+H]+ 28.018175 0.002(65.13) N#C True
  41.0156 263 [CH2N2-H]+ 41.013424 0.002(53.06) N#CN True
  43.0312 999 [CH4N2-H]+ 43.029075 0.002(49.38) N=CN True
  68.0267 83 [C2H3N3-H]+ 68.024326 0.002(34.9) N#CNC=N True
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  27.0122 3.3984 34
  28.02 22.135 221
  29.0153 14.0003 140
  41.0156 26.2917 263
  42.0234 16.569 166
  43.0074 2.938 29
  43.0312 100 999
  44.0391 6.2616 63
  68.0267 8.3243 83
//