MassBank Record: PS016807

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Adonite, Ribitol, Pentitol, 1,2,3,4,5-Pentanepentol, Adonitol, Ribit; LC-ESI-QQ; MS2

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

ACCESSION: PS016807
RECORD_TITLE: Adonite, Ribitol, Pentitol, 1,2,3,4,5-Pentanepentol, Adonitol, Ribit; 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, A5502.
COMMENT: PRIMe compound in-house ID 168
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$NAME: Adonite
CH$NAME: Ribitol
CH$NAME: Pentitol
CH$NAME: 1,2,3,4,5-Pentanepentol
CH$NAME: Adonitol
CH$NAME: Ribit
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Monosaccharide
CH$FORMULA: C5H12O5
CH$EXACT_MASS: 152.146
CH$SMILES: C(C(C(C(CO)O)O)O)O
CH$IUPAC: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2
CH$LINK: CAS 488-81-3
CH$LINK: KEGG C00474
CH$LINK: PUBCHEM CID:827
CH$LINK: INCHIKEY HEBKCHPVOIAQTA-UHFFFAOYSA-N

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 151.14

PK$SPLASH: splash10-0udi-0900000000-000be4b81b6f51cb6c9b
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  89.0 5657.0 59
  151.0 95361.0 999
//