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MassBank Record: PS029003

Val, L-alpha-Aminoisovalerianic Acid, L-2-Amino-3-methylbutanoic acid, L-Valine, (S)-alpha-Aminoisovaleric acid; LC-ESI-QQ; MS2

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

ACCESSION: PS029003
RECORD_TITLE: Val, L-alpha-Aminoisovalerianic Acid, L-2-Amino-3-methylbutanoic acid, L-Valine, (S)-alpha-Aminoisovaleric 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, V0500.
COMMENT: PRIMe compound in-house ID 290
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$NAME: Val
CH$NAME: L-alpha-Aminoisovalerianic Acid
CH$NAME: L-2-Amino-3-methylbutanoic acid
CH$NAME: L-Valine
CH$NAME: (S)-alpha-Aminoisovaleric acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Valine
CH$FORMULA: C5H11NO2
CH$EXACT_MASS: 117.148
CH$SMILES: CC(C)C(C(=O)O)N
CH$IUPAC: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
CH$LINK: CAS 72-18-4
CH$LINK: KEGG C00183
CH$LINK: PUBCHEM CID:6287
CH$LINK: INCHIKEY KZSNJWFQEVHDMF-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 118.11

PK$SPLASH: splash10-05fr-9000000000-20574b2aeb9b501d0623
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  54.0 20607.0 223
  55.0 86346.0 936
  57.0 10998.0 119
  59.0 3296.0 36
  71.0 21821.0 236
  72.0 92179.0 999
  118.0 2843.0 31
//

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