ACCESSION: MSBNK-Keio_Univ-KO002444
RECORD_TITLE: Buformin; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-08fr-9600000000-75a14777c98b6cd11b79
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  43.100 678218.5 5
  57.300 618812.5 5
  60.100 124841709.0 999
  66.000 34653.5 1
  66.800 49505.0 1
  68.200 118812.0 1
  69.800 44554.5 1
  71.100 108911.0 1
  72.000 188119.0 2
  74.000 2707923.5 22
  80.900 242574.5 2
  82.800 49505.0 1
  83.800 59406.0 1
  85.100 14247539.0 114
  90.900 24752.5 1
  95.100 232673.5 2
  97.100 89109.0 1
  97.800 34653.5 1
  98.900 10569317.5 85
  102.200 103960.5 1
  112.900 34653.5 1
  116.200 14336648.0 115
  122.700 29703.0 1
  123.300 292079.5 2
  124.300 59406.0 1
  125.800 59406.0 1
  140.200 29703.0 1
  141.200 13019815.0 104
  158.200 90331773.5 723
//