ACCESSION: MSBNK-Keio_Univ-KO003373
RECORD_TITLE: Metformin; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.08.31, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M032

CH$NAME: Metformin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄H₁₁N₅
CH$EXACT_MASS: 129.10145
CH$SMILES: NC(=N)NC(=N)N(C)C
CH$IUPAC: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
CH$LINK: KEGG C07151
CH$LINK: INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2023270

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$FOCUSED_ION: PRECURSOR_M/Z 130
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03l9-9300000000-3731f8e1b241c81f11e7
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  43.100 84158.5 9
  46.000 321782.5 33
  57.100 39604.0 4
  58.700 14851.5 2
  60.200 9673277.0 999
  66.900 94059.5 10
  68.000 188119.0 19
  69.000 173267.5 18
  69.900 128713.0 13
  71.000 9455455.0 977
  71.800 64356.5 7
  73.900 29703.0 3
  84.100 89109.0 9
  85.200 5985154.5 618
  88.200 4564361.0 471
  95.300 396040.0 41
  113.100 3599013.5 372
  130.100 7519809.5 777
//