ACCESSION: MSBNK-MSSJ-MSJ02202
RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a4i-9000000000-46a761d52ad69902288a
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  30.0357 83 [CH3N+H]+ 30.033825 0.002(62.43) N=C True
  39.025 127 [C2H7N-6H]+ 39.010351 0.015(375.37) N(C)C False
  41.0406 136 [CH2N2-H]+ 41.013424 0.027(662.18) N#CN True
  43.0311 400 [CH2N2+H]+ 43.029074 0.002(47.09) N#CN True
  53.0408 51 [C2H4N2-3H]+ 53.013425 0.027(516.11) N#CNC True
  55.0313 112 [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 442 [C2H3N3-H]+ 68.024326 0.002(31.96) N#CNC=N True
  83.0627 57 [C2H4N4-H]+ 83.035221 0.027(330.83) N#CNC(=N)N True
  85.0532 81 [C2H4N4+H]+ 85.050871 0.002(27.38) N#CNC(=N)N True
  98.0987 63 [C6H15N-3H]+ 98.096422 0.002(23.23) NCCCCCC True
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  30.0357 8.3448 83
  39.025 12.7015 127
  41.0406 13.6301 136
  43.0311 40.0608 400
  44.0515 3.4177 34
  53.0408 5.0817 51
  55.0313 11.2139 112
  55.0561 100 999
  56.0517 3.9824 40
  68.0265 44.2934 442
  79.0566 4.0317 40
  80.0518 5.524 55
  81.0722 3.8708 39
  83.0627 5.7507 57
  85.0532 8.0773 81
  98.0987 6.3299 63
//