ACCESSION: MSBNK-RIKEN_ReSpect-PS053107
RECORD_TITLE: 2d-Glc, 2-Deoxy-D-arabinohexose, 2-Deoxyhexose, 2-Deoxy-D-arabino-hexose, 2-Deoxy-D-glucose; 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, D3179.
COMMENT: PRIMe compound in-house ID T0039
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$NAME: 2d-Glc
CH$NAME: 2-Deoxy-D-arabinohexose
CH$NAME: 2-Deoxyhexose
CH$NAME: 2-Deoxy-D-arabino-hexose
CH$NAME: 2-Deoxy-D-glucose
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Monosaccharide
CH$FORMULA: C₆H₁₂O₅
CH$EXACT_MASS: 164.157
CH$SMILES: C1C(C(C(OC1O)CO)O)O
CH$IUPAC: InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2
CH$LINK: CAS 154-17-6
CH$LINK: KEGG C00586
CH$LINK: PUBCHEM CID:439268
CH$LINK: INCHIKEY PMMURAAUARKVCB-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 163.17

PK$SPLASH: splash10-000i-9000000000-d20abbd36cc5de696c69
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
85.0 235468.0 999
//