ACCESSION: MSBNK-Keio_Univ-KO003376
RECORD_TITLE: Metformin; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-00di-9000000000-a112b8bb95bd75e1ce02
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  43.000 693070.0 316
  44.200 108911.0 50
  46.200 237624.0 108
  55.200 420792.5 192
  56.100 509901.5 232
  60.100 74257.5 34
  68.100 940595.0 428
  70.100 54455.5 25
  71.100 2193071.5 999
  84.900 74257.5 34
  113.100 14851.5 7
//