ACCESSION: MSBNK-MSSJ-MSJ02187
RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [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$NAME: Cyanophenylguanidine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0ufu-9300000000-a09ad85730e5abdfd397
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  43.0286 651 [CH4N2-H]+ 43.029075 0(11.05) N=CN True
  74.0152 206 [C6H6-4H]+ 74.015103 0(1.32) C=1C=CC=CC1 False
  75.022 849 [C6H6-3H]+ 75.022928 0.001(12.36) C=1C=CC=CC1 True
  90.0331 848 [C6H7N-3H]+ 90.033822 0.001(8.02) NC=1C=CC=CC1 True
  102.0327 999 [C7H5N-H]+ 102.033825 0.001(11.02) N#CC=1C=CC=CC1 True
  117.0449 154 [C7H6N2-H]+ 117.044727 0(1.48) N#CC1=CC=C(N)C=C1 True
  130.0392 655 [C7H9N3-5H]+ 130.03996 0(5.8) NC(=N)Nc1ccccc1 True
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  39.0231 14.9308 149
  43.0286 65.1694 651
  50.0156 8.3949 84
  51.0224 72.1884 721
  52.0186 13.6592 136
  63.023 22.091 221
  64.0188 8.4213 84
  65.0382 47.4127 474
  74.0152 20.5747 206
  75.022 84.9749 849
  76.0177 72.2402 722
  90.0331 84.914 848
  92.0497 15.5212 155
  102.0327 100 999
  117.0449 15.3843 154
  130.0392 65.5775 655
//