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MassBank Record: KO003245

Ismelin; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO003245
RECORD_TITLE: Ismelin; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-007c-9200000000-091425f6c0c880a5afdd
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  40.800 34653.5 6
  44.200 638614.5 101
  55.200 1905942.5 303
  56.000 277228.0 44
  56.900 89109.0 14
  58.100 613862.0 97
  58.800 19802.0 3
  61.400 24752.5 4
  67.000 94059.5 15
  69.200 608911.5 97
  69.700 84158.5 13
  71.400 24752.5 4
  72.100 3569310.5 567
  74.200 64356.5 10
  78.300 69307.0 11
  79.900 193069.5 31
  80.300 74257.5 12
  82.900 123762.5 20
  84.200 54455.5 9
  86.200 6292085.5 999
  95.100 128713.0 20
  95.700 128713.0 20
  97.000 113861.5 18
  98.200 267327.0 42
  98.800 544555.0 86
  102.900 44554.5 7
  112.400 34653.5 6
  114.500 34653.5 6
  117.100 39604.0 6
  123.100 193069.5 31
  126.000 64356.5 10
  140.200 2653468.0 421
  144.500 64356.5 10
  154.500 29703.0 5
  157.100 29703.0 5
  170.900 173267.5 28
  199.300 267327.0 42
//

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