MassBank Record: MSBNK-MSSJ-MSJ02185
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
//