ACCESSION: MSBNK-Keio_Univ-KO002447
RECORD_TITLE: Buformin; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-01ox-9000000000-d70f462a7d168d2bacbd
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  29.000 74257.5 7
  39.100 163366.5 16
  41.100 1767328.5 172
  43.100 9792089.0 956
  44.200 44554.5 4
  55.300 84158.5 8
  57.200 1089110.0 106
  58.900 34653.5 3
  60.100 10237634.0 999
  68.100 4301984.5 420
  69.800 19802.0 2
  85.100 831684.0 81
  116.000 14851.5 1
//