ACCESSION: MSBNK-Keio_Univ-KO003372
RECORD_TITLE: Metformin; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-001i-0900000000-bd8aed328c944acd1270
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  60.200 1574259.0 16
  65.300 29703.0 1
  70.200 227723.0 2
  71.200 490099.5 5
  71.800 54455.5 1
  75.800 49505.0 1
  79.800 19802.0 1
  80.500 34653.5 1
  81.300 59406.0 1
  84.100 79208.0 1
  85.000 920793.0 9
  88.100 722773.0 7
  94.200 39604.0 1
  94.700 99010.0 1
  97.700 49505.0 1
  113.000 4257430.0 43
  130.100 98316930.0 999
//