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MassBank Record: PS029902

1-Methylguanidine hydrochloride, 1-Methylguanidinium Hydrochloride; LC-ESI-QQ; MS2

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

ACCESSION: PS029902
RECORD_TITLE: 1-Methylguanidine hydrochloride, 1-Methylguanidinium Hydrochloride; 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 Aldrich , 222402.
COMMENT: PRIMe compound in-house ID 299
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$NAME: 1-Methylguanidine hydrochloride
CH$NAME: 1-Methylguanidinium Hydrochloride
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Guanidine
CH$FORMULA: C2H7N3
CH$EXACT_MASS: 73.099
CH$SMILES: CN=C(N)N
CH$IUPAC: InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)
CH$LINK: CAS 471-29-4
CH$LINK: KEGG C02294
CH$LINK: PUBCHEM CID:10111
CH$LINK: INCHIKEY CHJJGSNFBQVOTG-UHFFFAOYSA-N

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 74.06

PK$SPLASH: splash10-0ab9-9000000000-4f8e14e6f868d3144903
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  32.0 10976.0 125
  43.0 6174.0 71
  56.0 11330.0 129
  57.0 87482.0 999
  73.0 3396.0 39
  74.0 62019.0 708
//

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