MassBank Record: PS097501

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(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)

ACCESSION: PS097501
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 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, 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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 132.16

PK$SPLASH: splash10-0019-9700000000-8a714ebf126f933ff66f
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  85.0 230663.0 84
  86.0 2727680.0 999
  132.0 2594578.0 950
//