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MassBank Record: PS053402

D-(+)-Arabitol, D-Arabinol, D-Arabinitol, D-arabinitol, D-Lyxitol; LC-ESI-QQ; MS2

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

ACCESSION: PS053402
RECORD_TITLE: D-(+)-Arabitol, D-Arabinol, D-Arabinitol, D-arabinitol, D-Lyxitol; 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, A3381.
COMMENT: PRIMe compound in-house ID T0042
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$NAME: D-(+)-Arabitol
CH$NAME: D-Arabinol
CH$NAME: D-Arabinitol
CH$NAME: D-arabinitol
CH$NAME: D-Lyxitol
CH$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$LINK: CAS 488-82-4
CH$LINK: KEGG C01904
CH$LINK: PUBCHEM CID:94154
CH$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 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 152.14

PK$SPLASH: splash10-0006-9000000000-356f6fde9f334c9d9284
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  70.0 26963.0 343
  90.0 78552.0 999
  91.0 8708.0 111
//

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