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MassBank Record: KO003244

Ismelin; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

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

ACCESSION: KO003244
RECORD_TITLE: Ismelin; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-000f-8900000000-a1d8b2ab68936ac02c48
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  44.000 128713.0 7
  55.100 495050.0 25
  56.100 59406.0 3
  58.100 381188.5 20
  67.200 39604.0 2
  69.200 321782.5 16
  69.800 34653.5 2
  71.900 2975250.5 152
  73.800 108911.0 6
  79.900 64356.5 3
  81.000 79208.0 4
  82.500 24752.5 1
  83.200 168317.0 9
  84.200 74257.5 4
  86.100 14004964.5 717
  87.000 69307.0 4
  95.400 138614.0 7
  97.300 138614.0 7
  97.900 148515.0 8
  98.900 1019803.0 52
  102.800 89109.0 5
  109.000 29703.0 2
  110.100 29703.0 2
  112.000 54455.5 3
  113.900 103960.5 5
  115.100 49505.0 3
  117.200 89109.0 5
  123.400 485149.0 25
  124.200 39604.0 2
  126.300 49505.0 3
  138.100 19802.0 1
  140.200 19514871.0 999
  156.700 49505.0 3
  157.200 133663.5 7
  171.200 49505.0 3
  181.600 64356.5 3
  182.500 54455.5 3
  197.600 19802.0 1
  199.300 1188120.0 61
//

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