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MassBank Record: KO002445

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

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

ACCESSION: KO002445
RECORD_TITLE: Buformin; 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 B010

CH$NAME: Buformin
CH$NAME: 1-Butylbiguanide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H15N5
CH$EXACT_MASS: 157.13275
CH$SMILES: CCCCNC(=N)NC(N)=N
CH$IUPAC: InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)
CH$LINK: CAS 692-13-7
CH$LINK: KEGG C07674
CH$LINK: NIKKAJI J9.453F
CH$LINK: PUBCHEM SID:9876
CH$LINK: INCHIKEY XSEUMFJMFFMCIU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6046420

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$FOCUSED_ION: PRECURSOR_M/Z 158
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-9000000000-6cc376bdd5912ce96059
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  41.000 643565.0 5
  43.100 7099017.0 59
  45.000 19802.0 1
  55.400 49505.0 1
  57.200 7227730.0 60
  58.200 103960.5 1
  60.100 119688238.5 999
  66.800 64356.5 1
  68.100 2569309.5 21
  69.900 198020.0 2
  70.800 69307.0 1
  72.000 480198.5 4
  73.900 3935647.5 33
  80.700 69307.0 1
  82.400 39604.0 1
  85.200 16866353.5 141
  90.800 29703.0 1
  94.900 158416.0 1
  99.000 4108915.0 34
  101.600 24752.5 1
  116.300 6821789.0 57
  124.200 103960.5 1
  141.000 2881191.0 24
  158.200 564357.0 5
//

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