ACCESSION: MSBNK-MSSJ-MSJ02205
RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; NEGATIVE; [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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 249.15813
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-066r-0950000000-d34d6d4be9279a74c8cf
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.0146 51 [CH2N2-H]- 41.014521 0(1.93) N#CN True
  66.0098 18 [C2H3N3-3H]- 66.009773 0(0.41) N#CNC=N True
  123.0929 35 [C7H16N2-5H]- 123.092771 0(1.05) N=CNCCCCCC True
  165.1146 999 [C8H16N4-3H]- 165.11457 0(0.18) N#CNC(=N)NCCCCCC True
  207.1363 619 [C9H18N6-3H]- 207.13636 0(0.29) N#CNC(=N)NCCCCCCNC=N True
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  41.0146 5.1054 51
  66.0098 1.7547 18
  123.0929 3.5104 35
  165.1146 100 999
  207.1363 61.9475 619
//