ACCESSION: MSBNK-RIKEN_ReSpect-PS002205
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 50

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

PK$SPLASH: splash10-00di-9000000000-da8c7750d89533e64879
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  27.0 2455.0 49
  42.0 5017.0 99
  43.0 21991.0 435
  46.0 14929.0 295
  60.0 7147.0 141
  71.0 50542.0 999
  112.0 2588.0 51
  129.0 2164.0 43
  131.0 4019.0 79
//