MassBank Record: MSBNK-MSSJ-MSJ02188
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
//