MassBank Record: PS028001

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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: PS028001
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0019-9600000000-3553688913b269a04cdd
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  85.0 141904.0 72
  86.0 1962942.0 999
  131.0 85423.0 43
  132.0 1431753.0 729
//