MassBank Record: PS097502



 (2R,3S)-2-Amino-3-methylpentanoic acid, allo-Ile, D-Alloisoleucine, (2R,3S)-2-Amino-3-methylvaleric acid; LC-ESI-QQ; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PS097502
RECORD_TITLE: (2R,3S)-2-Amino-3-methylpentanoic acid, allo-Ile, D-Alloisoleucine, (2R,3S)-2-Amino-3-methylvaleric acid; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Yand Hirai MY. Plant Science Center, RIKEN, Matsuda Fand Hirai MY. Plant Science Center, RIKEN, 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, I0380.
COMMENT: PRIMe compound in-house ID N0033
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$NAME: (2R,3S)-2-Amino-3-methylpentanoic acid CH$NAME: allo-Ile CH$NAME: D-Alloisoleucine CH$NAME: (2R,3S)-2-Amino-3-methylvaleric acid CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Isoleucine CH$FORMULA: C6H13NO2 CH$EXACT_MASS: 131.175 CH$SMILES: CCC(C)C(C(=O)O)N CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) CH$LINK: CAS 1509-35-9 CH$LINK: KEGG C06418 CH$LINK: PUBCHEM CID:94206 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N
AC$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$FOCUSED_ION: PRECURSOR_M/Z 132.16
PK$SPLASH: splash10-000i-9000000000-d87a0aa4d6dc4334d4e4 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 30.0 49176.0 68 44.0 44865.0 62 69.0 63797.0 88 86.0 724114.0 999 132.0 34328.0 47 //

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