ACCESSION: MSBNK-MSSJ-MSJ02200
RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 251.17269
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-9200000000-6f94c7f968f20614d67f
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  30.0357 54 [CH3N+H]+ 30.033825 0.002(62.43) N=C True
  41.0407 33 [CH2N2-H]+ 41.013424 0.027(664.62) N#CN True
  43.0311 218 [CH2N2+H]+ 43.029074 0.002(47.09) N#CN True
  55.0313 37 [C2H6N2-3H]+ 55.029073 0.002(40.47) N=CNC True
  55.056 999 [C4H10-3H]+ 55.054227 0.002(32.2) CCCC True
  68.0265 173 [C2H3N3-H]+ 68.024326 0.002(31.96) N#CNC=N True
  81.0721 96 [C3H7N3-4H]+ 81.032147 0.04(492.81) N#CNCNC False
  82.0674 104 [C3H7N3-3H]+ 82.039972 0.027(334.22) N#CNCNC True
  83.0877 186 [C2H4N4-H]+ 83.035221 0.052(631.61) N#CNC(=N)N True
  85.053 272 [C2H4N4+H]+ 85.050871 0.002(25.03) N#CNC(=N)N True
  96.083 66 [C4H9N3-3H]+ 96.05562 0.027(284.97) N#CNCNCC True
  98.0984 371 [C6H15N-3H]+ 98.096422 0.002(20.17) NCCCCCC True
  125.109 501 [C7H16N2-3H]+ 125.107324 0.002(13.4) N=CNCCCCCC True
  167.1307 113 [C8H16N4-H]+ 167.129123 0.002(9.43) N#CNC(=N)NCCCCCC True
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  30.0357 5.411 54
  41.0407 3.282 33
  43.0311 21.7842 218
  44.0515 3.0203 30
  45.0468 4.1418 41
  55.0313 3.6921 37
  55.056 100 999
  68.0265 17.2804 173
  70.0423 4.4823 45
  70.0674 4.982 50
  80.0518 6.5584 66
  81.0721 9.6437 96
  82.0674 10.4048 104
  83.0877 18.6106 186
  85.053 27.2164 272
  96.083 6.6436 66
  97.0531 4.7552 48
  98.0984 37.088 371
  100.1143 6.0711 61
  108.0829 12.3455 123
  125.109 50.1175 501
  127.0747 6.3824 64
  167.1307 11.3345 113
//