ACCESSION: MSBNK-Keio_Univ-KO003246
RECORD_TITLE: Ismelin; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0a4r-9000000000-3d40142c51842fbbf5fc
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  41.300 74257.5 38
  43.000 94059.5 48
  43.900 480198.5 243
  55.300 1975249.5 999
  56.200 272277.5 138
  57.100 29703.0 15
  58.100 346535.0 175
  69.100 301980.5 153
  70.100 59406.0 30
  72.200 1188120.0 601
  76.300 9901.0 5
  77.700 34653.5 18
  79.000 69307.0 35
  80.200 143564.5 73
  83.000 29703.0 15
  86.100 1693071.0 856
  98.000 34653.5 18
  98.800 89109.0 45
  140.400 69307.0 35
  144.000 29703.0 15
  171.200 44554.5 23
  182.800 29703.0 15
  199.000 14851.5 8
//