ACCESSION: MSBNK-MSSJ-MSJ02194
RECORD_TITLE: Cyanophenylguanidine; 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$NAME: Cyanophenylguanidine
CH$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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 159.0676
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014l-9800000000-cf9fd7df9cdf1a1fdf9a
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  40.0187 46 [CH4N2-4H]- 40.006697 0.012(299.93) N=CN False
  41.0139 606 [CH4N2-3H]- 41.014522 0.001(15.17) N=CN True
  90.0343 363 [C6H7N-3H]- 90.03492 0.001(6.88) NC=1C=CC=CC1 True
  115.0295 327 [C7H6N2-3H]- 115.030174 0.001(5.86) N#CC1=CC=C(N)C=C1 True
  117.0452 999 [C7H6N2-H]- 117.045824 0.001(5.33) N#CC1=CC=C(N)C=C1 True
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  40.0187 4.6022 46
  41.0139 60.6769 606
  50.003 10.2926 103
  66.0342 18.7585 187
  78.9584 9.6237 96
  90.0343 36.2974 363
  115.0295 32.7427 327
  117.0452 100 999
//