ACCESSION: MSBNK-Keio_Univ-KO003374
RECORD_TITLE: Metformin; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-00di-9000000000-ee68820579ebe4d31082
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  40.700 24752.5 2
  43.200 594060.0 38
  44.200 34653.5 2
  46.000 787129.5 51
  56.000 89109.0 6
  57.100 64356.5 4
  60.200 3920796.0 252
  65.200 14851.5 1
  66.800 202970.5 13
  68.100 1183169.5 76
  69.000 84158.5 5
  70.000 79208.0 5
  71.000 15524768.0 999
  84.200 99010.0 6
  85.100 2693072.0 173
  88.100 1173268.5 75
  95.100 64356.5 4
  95.800 113861.5 7
  113.100 821783.0 53
  130.400 178218.0 11
//