ACCESSION: MSBNK-Keio_Univ-KO002446
RECORD_TITLE: Buformin; 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 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 40 V

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

PK$SPLASH: splash10-03di-9000000000-4f8114656056dbd77769
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  28.900 39604.0 1
  32.800 59406.0 1
  39.100 59406.0 1
  40.900 2277230.0 46
  43.000 12450507.5 252
  55.000 103960.5 2
  57.100 5970303.0 121
  58.200 64356.5 1
  58.900 29703.0 1
  60.100 49376287.0 999
  66.800 69307.0 1
  68.000 4737628.5 96
  69.800 29703.0 1
  70.000 64356.5 1
  72.000 94059.5 2
  74.000 648515.5 13
  79.200 64356.5 1
  81.000 44554.5 1
  84.900 5381193.5 109
  86.100 103960.5 2
  99.100 257426.0 5
  116.100 376238.0 8
  141.200 79208.0 2
//