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
//