ACCESSION: MSBNK-MSSJ-MSJ02180
RECORD_TITLE: Cyanoguanidine; 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$NAME: Cyanoguanidine
CH$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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 83.0363
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-002f-9000000000-ddecb7467de1c601ae2f
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  26.003 675 [CHN-H]- 26.003622 0.001(23.93) N#C True
  40.0059 235 [CH2N2-2H]- 40.006696 0.001(19.89) N#CN False
  41.0138 999 [CH2N2-H]- 41.014521 0.001(17.57) N#CN True
  66.0088 194 [C2H3N3-3H]- 66.009773 0.001(14.74) N#CNC=N True
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  26.003 67.5712 675
  40.0059 23.5115 235
  41.0138 100 999
  66.0088 19.3762 194
//