ACCESSION: MSBNK-MSSJ-MSJ02188
RECORD_TITLE: Cyanophenylguanidine; 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$NAME: Cyanophenylguanidine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0fbc-9100000000-ba749ac0553dd807bd76
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  43.0286 779 [CH4N2-H]+ 43.029075 0(11.05) N=CN True
  74.0145 864 [C6H6-4H]+ 74.015103 0.001(8.14) C=1C=CC=CC1 False
  75.0218 999 [C6H6-3H]+ 75.022928 0.001(15.03) C=1C=CC=CC1 True
  90.0336 407 [C6H7N-3H]+ 90.033822 0(2.47) NC=1C=CC=CC1 True
  102.0332 667 [C7H5N-H]+ 102.033825 0.001(6.12) N#CC=1C=CC=CC1 True
  130.0405 108 [C7H9N3-5H]+ 130.03996 0(4.2) NC(=N)Nc1ccccc1 True
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  39.0229 33.9403 339
  43.0286 77.9425 779
  50.0151 26.3163 263
  51.0224 85.9081 858
  52.0185 20.0067 200
  63.023 27.0357 270
  64.0185 21.1703 211
  65.0385 30.6288 306
  74.0145 86.4779 864
  75.0218 100 999
  76.0176 92.6076 925
  90.0336 40.7812 407
  102.0332 66.7537 667
  130.0405 10.8544 108
//