MassBank Record: MSBNK-MSSJ-MSJ02203
ACCESSION: MSBNK-MSSJ-MSJ02203
RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS; ESI; NEGATIVE
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
PK$SPLASH: splash10-000i-0090000000-b7fff6327c726b9834f5
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
249.158 49.5724 495
250.1609 6.7892 68
285.1345 100 999
286.1374 14.0821 141
287.1319 33.1529 331
288.1346 4.431 44
//