ACCESSION: MSBNK-MSSJ-MSJ02201
RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a4i-9000000000-ac3f244be576c143f610
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  30.0357 62 [CH3N+H]+ 30.033825 0.002(62.43) N=C True
  39.025 53 [C2H7N-6H]+ 39.010351 0.015(375.37) N(C)C False
  41.0407 72 [CH2N2-H]+ 41.013424 0.027(664.62) N#CN True
  43.0311 268 [CH2N2+H]+ 43.029074 0.002(47.09) N#CN True
  55.0313 69 [C2H6N2-3H]+ 55.029073 0.002(40.47) N=CNC True
  55.0561 999 [C4H10-3H]+ 55.054227 0.002(34.02) CCCC True
  68.0265 262 [C2H3N3-H]+ 68.024326 0.002(31.96) N#CNC=N True
  81.0722 61 [C3H7N3-4H]+ 81.032147 0.04(494.05) N#CNCNC False
  85.0531 134 [C2H4N4+H]+ 85.050871 0.002(26.21) N#CNC(=N)N True
  98.0987 137 [C6H15N-3H]+ 98.096422 0.002(23.23) NCCCCCC True
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  30.0357 6.2205 62
  39.025 5.2854 53
  41.0407 7.2392 72
  43.0311 26.8498 268
  44.0515 3.1532 32
  55.0313 6.8809 69
  55.0561 100 999
  56.0517 3.1686 32
  68.0265 26.262 262
  80.0518 5.8915 59
  81.0722 6.0974 61
  82.0674 4.6273 46
  83.0627 4.6136 46
  85.0531 13.4566 134
  98.0987 13.6906 137
//