MassBank Record: MSBNK-MSSJ-MSJ02199
ACCESSION: MSBNK-MSSJ-MSJ02199
RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; 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$NAME: 1,6-Di(Cyanoguanidino)hexane
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C10H18N8
CH$EXACT_MASS: 250.16541
CH$SMILES: N#CNC(=N)NCCCCCCNC(=N)NC#N
CH$IUPAC: InChI=1S/C10H18N8/c11-7-17-9(13)15-5-3-1-2-4-6-16-10(14)18-8-12/h1-6H2,(H3,13,15,17)(H3,14,16,18)
CH$LINK: CAS
15894-70-9
CH$LINK: CHEMSPIDER
76812
CH$LINK: INCHIKEY
YXZZOMVBHPCKMM-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:85172
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$FOCUSED_ION: PRECURSOR_M/Z 251.17269
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-5900000000-7ab403d1160f20e21d82
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
30.0357 12 [CH3N+H]+ 30.033825 0.002(62.43) N=C True
43.0312 53 [CH2N2+H]+ 43.029074 0.002(49.41) N#CN True
45.0468 49 [CH4N2+H]+ 45.044725 0.002(46.06) N=CN True
55.0562 219 [C4H10-3H]+ 55.054227 0.002(35.83) CCCC True
68.0266 36 [C2H3N3-H]+ 68.024326 0.002(33.43) N#CNC=N True
70.0423 34 [C2H3N3+H]+ 70.039976 0.002(33.18) N#CNC=N True
70.0675 23 [C2H3N3+H]+ 70.039976 0.028(392.82) N#CNC=N True
81.0722 34 [C3H7N3-4H]+ 81.032147 0.04(494.05) N#CNCNC False
82.0674 37 [C3H7N3-3H]+ 82.039972 0.027(334.22) N#CNCNC True
83.0877 133 [C2H4N4-H]+ 83.035221 0.052(631.61) N#CNC(=N)N True
85.053 143 [C2H4N4+H]+ 85.050871 0.002(25.03) N#CNC(=N)N True
96.0831 42 [C4H9N3-3H]+ 96.05562 0.027(286.01) N#CNCNCC True
98.0984 286 [C6H15N-3H]+ 98.096422 0.002(20.17) NCCCCCC True
123.0938 32 [C6H13N3-4H]+ 123.079098 0.015(119.44) N#CNCNCCCC False
125.1084 999 [C7H16N2-3H]+ 125.107324 0.001(8.6) N=CNCCCCCC True
139.0746 65 [C6H12N4-H]+ 139.097828 0.023(167.02) N#CNC(=N)NCCCC True
167.1302 471 [C8H16N4-H]+ 167.129123 0.001(6.44) N#CNC(=N)NCCCCCC True
209.152 87 [C9H18N6-H]+ 209.150913 0.001(5.2) N#CNC(=N)NCCCCCCNC=N True
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
30.0357 1.2465 12
43.0312 5.3366 53
45.0468 4.8826 49
55.0562 21.9667 219
57.047 1.7792 18
68.0266 3.6453 36
70.0423 3.4372 34
70.0675 2.2727 23
81.0722 3.3756 34
82.0674 3.7255 37
83.0877 13.3618 133
85.053 14.2961 143
96.0831 4.197 42
97.0531 3.4358 34
98.0984 28.6113 286
100.1143 5.0751 51
108.0829 7.1377 71
123.0938 3.2204 32
125.1084 100 999
127.0747 9.0668 91
139.0746 6.4931 65
150.1043 8.8002 88
165.1151 6.7543 67
167.1302 47.1173 471
192.1257 6.1421 61
209.152 8.7437 87
//