ACCESSION: MSBNK-Keio_Univ-KO003375
RECORD_TITLE: Metformin; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-00di-9000000000-4312e7e5e1b0dd9ef936
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  41.100 34653.5 4
  42.000 49505.0 5
  43.000 787129.5 84
  43.800 123762.5 13
  45.900 618812.5 66
  53.600 14851.5 2
  55.200 237624.0 25
  56.200 480198.5 51
  60.200 752476.0 81
  67.200 64356.5 7
  67.900 1960398.0 210
  69.100 59406.0 6
  69.800 59406.0 6
  71.100 9321791.5 999
  84.000 74257.5 8
  85.200 544555.0 58
  88.300 84158.5 9
  102.600 9901.0 1
  113.100 69307.0 7
//