MassBank Record: PS002204

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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: PS002204
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 40

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

PK$SPLASH: splash10-00di-9000000000-382f3945359ce54fcd42
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  42.0 10451.0 180
  43.0 17645.0 304
  46.0 13927.0 240
  60.0 9364.0 161
  70.0 4339.0 75
  71.0 57975.0 999
  85.0 4909.0 85
  87.0 1782.0 31
//