ACCESSION: MSBNK-Keio_Univ-KO003243
RECORD_TITLE: Ismelin; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-000g-3900000000-b0c1213301460e6159e2
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  43.600 14851.5 1
  58.600 24752.5 1
  69.100 133663.5 6
  72.000 113861.5 5
  74.100 123762.5 5
  80.900 24752.5 1
  83.000 9901.0 1
  86.200 16801997.0 720
  96.800 34653.5 1
  99.000 1435645.0 62
  100.300 69307.0 3
  100.600 29703.0 1
  103.000 108911.0 5
  111.400 69307.0 3
  114.200 89109.0 4
  116.900 207921.0 9
  121.200 39604.0 2
  123.100 777228.5 33
  124.100 24752.5 1
  131.000 84158.5 4
  131.300 29703.0 1
  134.900 24752.5 1
  136.900 19802.0 1
  140.300 23302003.5 999
  149.200 39604.0 2
  156.200 64356.5 3
  157.500 237624.0 10
  182.400 267327.0 11
  184.200 24752.5 1
  197.200 19802.0 1
  199.400 19178237.0 822
//