ACCESSION: MSBNK-RIKEN_ReSpect-PS039102
RECORD_TITLE: Kerastick, Aladerm, ALA, 5-Aminolevulinate, delta-Aminolevulinic acid hydrochloride, 5-Amino-4-oxopentanoic acid, 5-Aminolaevulinic acid, 5-Amino-4-oxopentanoate, Levulan; 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, A3785.
COMMENT: PRIMe compound in-house ID 391
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$NAME: Kerastick
CH$NAME: Aladerm
CH$NAME: ALA
CH$NAME: 5-Aminolevulinate
CH$NAME: delta-Aminolevulinic acid hydrochloride
CH$NAME: 5-Amino-4-oxopentanoic acid
CH$NAME: 5-Aminolaevulinic acid
CH$NAME: 5-Amino-4-oxopentanoate
CH$NAME: Levulan
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Levulinic acid
CH$FORMULA: C₅H₉NO₃
CH$EXACT_MASS: 131.131
CH$SMILES: C(CC(=O)O)C(=O)CN
CH$IUPAC: InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
CH$LINK: CAS 106-60-5
CH$LINK: KEGG C00430
CH$LINK: PUBCHEM CID:137
CH$LINK: INCHIKEY ZGXJTSGNIOSYLO-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 132.1

PK$SPLASH: splash10-01p9-9400000000-588e2947d386fc0868f5
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  30.0 3460.0 46
  43.0 2427.0 32
  52.0 2574.0 34
  53.0 15109.0 199
  54.0 10127.0 133
  55.0 23677.0 312
  68.0 4205.0 55
  72.0 4435.0 58
  73.0 3854.0 51
  85.0 9221.0 121
  86.0 75931.0 999
  96.0 2631.0 35
  113.0 12974.0 171
  114.0 43305.0 570
  131.0 7276.0 96
  132.0 21939.0 289
//