ACCESSION: MSBNK-RIKEN_ReSpect-PS005205
RECORD_TITLE: (S)-2-Amino-4-methylpentanoic acid, L-alpha-Aminoisocaproic acid, L-Leu, L-Leucine, (Cell Culture Reagent, Crystalline), L-2-Amino-4-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 Mpbio, 194694.
COMMENT: PRIMe compound in-house ID 52
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$NAME: (S)-2-Amino-4-methylpentanoic acid
CH$NAME: L-alpha-Aminoisocaproic acid
CH$NAME: L-Leu
CH$NAME: L-Leucine, (Cell Culture Reagent, Crystalline)
CH$NAME: L-2-Amino-4-methylvaleric Acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Leucine
CH$FORMULA: C₆H₁₃NO₂
CH$EXACT_MASS: 131.175
CH$SMILES: CC(C)CC(C(=O)O)N
CH$IUPAC: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
CH$LINK: CAS 61-90-5
CH$LINK: KEGG C00123
CH$LINK: PUBCHEM CID:6106
CH$LINK: INCHIKEY ROHFNLRQFUQHCH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00859050

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 50

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

PK$SPLASH: splash10-0006-9000000000-4a69c9084ae2f891a40e
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  30.0 11014.0 175
  39.0 2423.0 38
  41.0 11940.0 189
  42.0 6516.0 103
  43.0 63012.0 999
  44.0 16919.0 268
//