ACCESSION: MSBNK-RIKEN_ReSpect-PS028404
RECORD_TITLE: Nva, L-2-Aminovaleric acid, (S)-2-Aminovaleric acid, (S)-(+)-2-Aminopentanoic acid, L-Norvaline; 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, N7627.
COMMENT: PRIMe compound in-house ID 284
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$NAME: Nva
CH$NAME: L-2-Aminovaleric acid
CH$NAME: (S)-2-Aminovaleric acid
CH$NAME: (S)-(+)-2-Aminopentanoic acid
CH$NAME: L-Norvaline
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Valine
CH$FORMULA: C₅H₁₁NO₂
CH$EXACT_MASS: 117.148
CH$SMILES: CCCC(C(=O)O)N
CH$IUPAC: InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
CH$LINK: CAS 6600-40-4
CH$LINK: KEGG C01826
CH$LINK: PUBCHEM CID:65098
CH$LINK: INCHIKEY SNDPXSYFESPGGJ-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 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 118.11

PK$SPLASH: splash10-001i-9000000000-0aa2e6420ecbc50f1655
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  29.0 11715.0 196
  30.0 59766.0 999
  44.0 1840.0 31
  55.0 8706.0 146
  71.0 1869.0 31
  72.0 25773.0 431
//