ACCESSION: MSBNK-RIKEN_ReSpect-PS018402
RECORD_TITLE: Creatine,anhydrous, Krebiozon, alpha-Methylguanidinoacetic Acid, Methyl Glycocyamine, (alpha-Methylguanido)acetic acid, N-Amidinosarcosine; 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, C0780.
COMMENT: PRIMe compound in-house ID 184
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$NAME: Creatine,anhydrous
CH$NAME: Krebiozon
CH$NAME: alpha-Methylguanidinoacetic Acid
CH$NAME: Methyl Glycocyamine
CH$NAME: (alpha-Methylguanido)acetic acid
CH$NAME: N-Amidinosarcosine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Creatine
CH$FORMULA: C₄H₉N₃O₂
CH$EXACT_MASS: 131.135
CH$SMILES: CN(CC(=O)O)C(=N)N
CH$IUPAC: InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
CH$LINK: CAS 57-00-1
CH$LINK: KEGG C00300
CH$LINK: PUBCHEM CID:586
CH$LINK: INCHIKEY CVSVTCORWBXHQV-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 132.11

PK$SPLASH: splash10-0006-9300000000-9c2e412204c9a8e7a585
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  42.0 7097.0 35
  43.0 37383.0 187
  44.0 171356.0 856
  87.0 8215.0 41
  89.0 45399.0 227
  90.0 199994.0 999
  130.0 8496.0 42
  131.0 53168.0 266
  132.0 127648.0 638
//