ACCESSION: MSBNK-MSSJ-MSJ02198
RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a4i-1790000000-f061384f77db07144d48
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  45.0468 30 [CH4N2+H]+ 45.044725 0.002(46.06) N=CN True
  55.0565 13 [C4H10-3H]+ 55.054227 0.002(41.28) CCCC True
  85.0532 18 [C2H4N4+H]+ 85.050871 0.002(27.38) N#CNC(=N)N True
  98.0985 105 [C6H15N-3H]+ 98.096422 0.002(21.19) NCCCCCC True
  125.1087 283 [C7H16N2-3H]+ 125.107324 0.001(11) N=CNCCCCCC True
  139.0746 52 [C6H12N4-H]+ 139.097828 0.023(167.02) N#CNC(=N)NCCCC True
  167.1299 342 [C8H16N4-H]+ 167.129123 0.001(4.65) N#CNC(=N)NCCCCCC True
  209.15 999 [C9H18N6-H]+ 209.150913 0.001(4.36) N#CNC(=N)NCCCCCCNC=N True
  251.1726 213 [C10H18N8+H]+ 251.172712 0(0.45) N#CNC(=N)NCCCCCCNC(=N)NC#N True
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  45.0468 3.0382 30
  55.0565 1.3229 13
  85.0532 1.798 18
  98.0985 10.49 105
  125.1087 28.3417 283
  127.0746 7.4556 74
  139.0746 5.1781 52
  140.1202 3.5928 36
  150.1044 4.7039 47
  165.1149 12.1391 121
  167.1299 34.219 342
  192.1254 14.9319 149
  209.15 100 999
  209.1788 3.1833 32
  234.1468 7.5136 75
  251.1726 21.2947 213
//