MassBank Record: PS004807



 1,2,3-Propanetriol, Trihydroxypropane, Glycyl alcohol, Glycerol, Glycerin; LC-ESI-QQ; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PS004807
RECORD_TITLE: 1,2,3-Propanetriol, Trihydroxypropane, Glycyl alcohol, Glycerol, Glycerin; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Yand Hirai MY. Plant Science Center, RIKEN, Matsuda Fand Hirai MY. Plant Science Center, RIKEN, 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 Nacalai-T, 17045-65.
COMMENT: PRIMe compound in-house ID 48
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$NAME: 1,2,3-Propanetriol CH$NAME: Trihydroxypropane CH$NAME: Glycyl alcohol CH$NAME: Glycerol CH$NAME: Glycerin CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Glycerol CH$FORMULA: C3H8O3 CH$EXACT_MASS: 92.094 CH$SMILES: C(C(CO)O)O CH$IUPAC: InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 CH$LINK: CAS 56-81-5 CH$LINK: KEGG C00116 CH$LINK: PUBCHEM CID:753 CH$LINK: INCHIKEY PEDCQBHIVMGVHV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9020663
AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
MS$FOCUSED_ION: ION_TYPE [M-H]- MS$FOCUSED_ION: PRECURSOR_M/Z 90.97
PK$SPLASH: splash10-0002-9000000000-334484b964200c381b32 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 44.0 128503.0 343 45.0 373890.0 999 90.0 17830.0 48 91.0 39513.0 106 //

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