MassBank Record: PS097503

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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: PS097503
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 30

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

PK$SPLASH: splash10-000l-9000000000-ee753b681ffbcc557747
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  29.0 12530.0 167
  30.0 40691.0 542
  40.0 5465.0 73
  41.0 24259.0 323
  43.0 13252.0 177
  44.0 45147.0 602
  45.0 2388.0 32
  56.0 2791.0 37
  68.0 4564.0 61
  69.0 36817.0 491
  85.0 18843.0 251
  86.0 74967.0 999
//