ACCESSION: MSBNK-Keio_Univ-KO003242
RECORD_TITLE: Ismelin; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID I063

CH$NAME: Ismelin
CH$NAME: Guanethidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₂₂N₄
CH$EXACT_MASS: 198.18445
CH$SMILES: NC(=N)NCCN(C1)CCCCCC1
CH$IUPAC: InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)
CH$LINK: CAS 55-65-2
CH$LINK: KEGG C07036
CH$LINK: NIKKAJI J4.562D
CH$LINK: PUBCHEM SID:9248
CH$LINK: INCHIKEY ACGDKVXYNVEAGU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5023116

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 199
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0900000000-63bf143534cccc53e099
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  72.900 34653.5 1
  74.200 19802.0 1
  77.700 14851.5 1
  86.000 559406.5 5
  90.700 49505.0 1
  97.300 14851.5 1
  98.600 24752.5 1
  102.400 19802.0 1
  105.000 19802.0 1
  106.600 29703.0 1
  109.200 24752.5 1
  111.300 198020.0 2
  114.900 24752.5 1
  116.900 84158.5 1
  120.600 19802.0 1
  123.200 1198021.0 12
  130.900 678218.5 7
  134.700 148515.0 1
  137.200 49505.0 1
  140.100 1410892.5 14
  145.000 64356.5 1
  149.100 450495.5 4
  153.200 34653.5 1
  163.200 737624.5 7
  166.900 153465.5 2
  181.100 292079.5 3
  182.400 351485.5 3
  199.400 101980300.0 999
//