MassBank Record: PS028003

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(2S,3S)-2-Amino-3-methylpentanoic acid, L-Isoleucine, iLe, alpha-Amino-beta-methylvaleric acid; LC-ESI-QQ; MS2

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

ACCESSION: PS028003
RECORD_TITLE: (2S,3S)-2-Amino-3-methylpentanoic acid, L-Isoleucine, iLe, alpha-Amino-beta-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: All users must cite follwing literature in publication(s).
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: PRIMe compound in-house ID 280
COMMENT: Source compound SIGMA, I2752.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.

CH$NAME: Ile
CH$NAME: L-Isoleucine
CH$NAME: (2S,3S)-2-amino-3-methylpentanoic acid
CH$NAME: alpha-Amino-beta-methylvaleric acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Isoleucine
CH$FORMULA: C6H13NO2
CH$EXACT_MASS: 131.17500000000001136868377216160297393798828125
CH$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 73-32-5
CH$LINK: INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N
CH$LINK: KEGG C00407
CH$LINK: PUBCHEM CID:6306

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 132.14

PK$SPLASH: splash10-00ku-9000000000-5b8cfe92d8ae000699cd
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  29.0 6482.0 110
  30.0 28933.0 489
  40.0 3519.0 59
  41.0 19839.0 335
  43.0 12191.0 206
  44.0 37902.0 640
  45.0 4625.0 78
  57.0 4060.0 69
  58.0 2190.0 37
  68.0 7627.0 129
  69.0 33614.0 568
  85.0 17355.0 293
  86.0 59132.0 999
  132.0 2526.0 43
//