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MassBank Record: PS028403

Nva, L-2-Aminovaleric acid, (S)-2-Aminovaleric acid, (S)-(+)-2-Aminopentanoic acid, L-Norvaline; LC-ESI-QQ; MS2

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

ACCESSION: PS028403
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 30

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

PK$SPLASH: splash10-00e9-9000000000-430bd501a63eac30b526
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  29.0 23701.0 255
  30.0 61299.0 659
  55.0 5231.0 56
  71.0 22885.0 246
  72.0 92900.0 999
//

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