MassBank Record: PS002202

Home Search Record Index

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: PS002202
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 20

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

PK$SPLASH: splash10-03k9-9200000000-a1ab3bc7153e220d1ea9
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  46.0 25662.0 141
  59.0 42345.0 233
  60.0 181565.0 999
  68.0 10435.0 57
  69.0 18084.0 100
  70.0 25051.0 138
  71.0 82470.0 454
  85.0 27018.0 149
  88.0 40725.0 224
  113.0 8843.0 49
  129.0 20987.0 115
  130.0 86371.0 475
//