MassBank Record: MSBNK-RIKEN_ReSpect-PS074301
ACCESSION: MSBNK-RIKEN_ReSpect-PS074301
RECORD_TITLE: DL-Glyceraldehyde, Aldtriose, Glyceric Aldehyde, Glycerinaldehyde, 2,3-Dihydropropanal, 2,3-Dihydroxypropionaldehyde, Glycerose; 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 Wako, 075-00591 .
COMMENT: PRIMe compound in-house ID S0141
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$NAME: DL-Glyceraldehyde
CH$NAME: Aldtriose
CH$NAME: Glyceric Aldehyde
CH$NAME: Glycerinaldehyde
CH$NAME: 2,3-Dihydropropanal
CH$NAME: 2,3-Dihydroxypropionaldehyde
CH$NAME: Glycerose
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Other
CH$FORMULA: C3H6O3
CH$EXACT_MASS: 90.078
CH$SMILES: C(C(C=O)O)O
CH$IUPAC: InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2
CH$LINK: CAS
56-82-6
CH$LINK: KEGG
C00577
CH$LINK: PUBCHEM
CID:79014
CH$LINK: INCHIKEY
MNQZXJOMYWMBOU-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 10
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 89.54
PK$SPLASH: splash10-014i-9000000000-7988bf932403cd739b97
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
68.0 26456.0 386
69.0 68451.0 999
89.0 8021.0 117
90.0 2941.0 43
//
system version 2.2.6-SNAPSHOT