MassBank Record: KO003243

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Ismelin; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$LINK: COMPTOX DTXSID5023116
CH$LINK: INCHIKEY ACGDKVXYNVEAGU-UHFFFAOYSA-N
CH$LINK: KEGG C07036
CH$LINK: NIKKAJI J4.562D
CH$LINK: PUBCHEM SID:9248

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.
  43.6 14851.5 1.0
  58.6 24752.5 1.0
  69.1 133664.0 6.0
  72.0 113862.0 5.0
  74.1 123762.0 5.0
  80.9 24752.5 1.0
  83.0 9901.0 1.0
  86.2 1.6802E7 720.0
  96.8 34653.5 1.0
  99.0 1435640.0 62.0
  100.3 69307.0 3.0
  100.6 29703.0 1.0
  103.0 108911.0 5.0
  111.4 69307.0 3.0
  114.2 89109.0 4.0
  116.9 207921.0 9.0
  121.2 39604.0 2.0
  123.1 777228.0 33.0
  124.1 24752.5 1.0
  131.0 84158.5 4.0
  131.3 29703.0 1.0
  134.9 24752.5 1.0
  136.9 19802.0 1.0
  140.3 2.3302E7 999.0
  149.2 39604.0 2.0
  156.2 64356.5 3.0
  157.5 237624.0 10.0
  182.4 267327.0 11.0
  184.2 24752.5 1.0
  197.2 19802.0 1.0
  199.4 1.91782E7 822.0
//