ACCESSION: MSBNK-RIKEN_ReSpect-PS004808
RECORD_TITLE: 1,2,3-Propanetriol, Trihydroxypropane, Glycyl alcohol, Glycerol, Glycerin; 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 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 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 90.97

PK$SPLASH: splash10-0002-9000000000-a74c6fd6c84a4b350821
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
44.0 17953.0 179
45.0 99917.0 999
//