MassBank Record: PS002203

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1,1-Dimethylbiguanide hydrochloride, Dimethylguanylguanidine, Metformin hydrochloride, Glucophage; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS002203
RECORD_TITLE: 1,1-Dimethylbiguanide hydrochloride, Dimethylguanylguanidine, Metformin hydrochloride, Glucophage; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, D5035.
COMMENT: PRIMe compound in-house ID 22
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: 1,1-Dimethylbiguanide hydrochloride
CH$NAME: Dimethylguanylguanidine
CH$NAME: Metformin hydrochloride
CH$NAME: Glucophage
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Metformin
CH$FORMULA: C4H11N5
CH$EXACT_MASS: 129.167
CH$SMILES: CN(C)C(=N)N=C(N)N
CH$IUPAC: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
CH$LINK: CAS 657-24-9
CH$LINK: KEGG C07151
CH$LINK: PUBCHEM CID:4091
CH$LINK: INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2023270

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 130.17

PK$SPLASH: splash10-00di-9000000000-07aee4d8d29b46bf75eb
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  42.0 4551.0 67
  43.0 10161.0 149
  45.0 9741.0 143
  46.0 28208.0 413
  59.0 3804.0 56
  60.0 34200.0 501
  68.0 2731.0 40
  69.0 4639.0 68
  70.0 14856.0 218
  71.0 68230.0 999
  85.0 5606.0 82
  88.0 4633.0 68
  113.0 3173.0 46
  130.0 5077.0 74
//