ACCESSION: MSBNK-MSSJ-MSJ02185
RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00kf-2900000000-020b04da7561cc2fb694
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  43.0287 572 [CH4N2-H]+ 43.029075 0(8.72) N=CN True
  75.0234 96 [C6H6-3H]+ 75.022928 0(6.3) C=1C=CC=CC1 True
  78.0345 74 [C6H6]+ 78.046403 0.012(152.53) C=1C=CC=CC1 False
  90.0337 243 [C6H7N-3H]+ 90.033822 0(1.36) NC=1C=CC=CC1 True
  92.0491 418 [C6H7N-H]+ 92.049472 0(4.05) NC=1C=CC=CC1 True
  102.0328 874 [C7H5N-H]+ 102.033825 0.001(10.04) N#CC=1C=CC=CC1 True
  117.0437 910 [C7H6N2-H]+ 117.044727 0.001(8.77) N#CC1=CC=C(N)C=C1 True
  119.0592 909 [C7H6N2+H]+ 119.060377 0.001(9.89) N#CC1=CC=C(N)C=C1 True
  130.0388 984 [C7H9N3-5H]+ 130.03996 0(8.9) NC(=N)Nc1ccccc1 True
  144.0539 999 [C8H7N3-H]+ 144.055622 0.002(11.95) N#CC1=CC=C(C=C1)NC=N True
  161.0826 100 [C8H8N4+H]+ 161.082167 0(2.69) N#CC1=CC=C(C=C1)NC(=N)N True
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  43.0287 57.2812 572
  51.0234 8.2449 82
  65.0392 6.9222 69
  75.0234 9.611 96
  78.0345 7.3914 74
  90.0337 24.2793 243
  92.0491 41.8751 418
  102.0328 87.4833 874
  117.0437 91.0926 910
  119.0592 91.0181 909
  120.0449 10.9444 109
  130.0388 98.5408 984
  144.0539 100 999
  161.0826 9.9812 100
//