ACCESSION: MSBNK-RIKEN_ReSpect-PS028303
RECORD_TITLE: L-Norleucine, Nle, alpha-Aminocaproic acid, (S)-(+)-2-Aminohexanoic acid, (S)-2-Aminocaproic acid, Norleucine, Glycoleucine, Caprine, L-2-Aminohexanoate; 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, N6877.
COMMENT: PRIMe compound in-house ID 283
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$NAME: L-Norleucine
CH$NAME: Nle
CH$NAME: alpha-Aminocaproic acid
CH$NAME: (S)-(+)-2-Aminohexanoic acid
CH$NAME: (S)-2-Aminocaproic acid
CH$NAME: Norleucine
CH$NAME: Glycoleucine
CH$NAME: Caprine
CH$NAME: L-2-Aminohexanoate
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Leucine
CH$FORMULA: C₆H₁₃NO₂
CH$EXACT_MASS: 131.175
CH$SMILES: CCCCC(C(=O)O)N
CH$IUPAC: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
CH$LINK: CAS 327-57-1
CH$LINK: KEGG C01933
CH$LINK: PUBCHEM CID:21236
CH$LINK: INCHIKEY LRQKBLKVPFOOQJ-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 132.14

PK$SPLASH: splash10-0019-9000000000-0389b4868cf6dab77af4
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  29.0 30220.0 386
  30.0 78161.0 999
  40.0 4668.0 60
  41.0 13550.0 173
  42.0 4156.0 53
  43.0 16586.0 212
  69.0 11844.0 151
  84.0 3996.0 51
  85.0 23029.0 294
  86.0 67584.0 864
//