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MassBank Record: PS019807

D-(+)-Galactose, Gal, Brain sugar, Cerebrose, D-Galactopyranose; LC-ESI-QQ; MS2

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

ACCESSION: PS019807
RECORD_TITLE: D-(+)-Galactose, Gal, Brain sugar, Cerebrose, D-Galactopyranose; 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, G0750.
COMMENT: PRIMe compound in-house ID 198
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$NAME: D-(+)-Galactose
CH$NAME: Gal
CH$NAME: Brain sugar
CH$NAME: Cerebrose
CH$NAME: D-Galactopyranose
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Monosaccharide
CH$FORMULA: C6H12O6
CH$EXACT_MASS: 180.156
CH$SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
CH$IUPAC: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2
CH$LINK: CAS 59-23-4
CH$LINK: KEGG C00124
CH$LINK: PUBCHEM CID:6036
CH$LINK: INCHIKEY WQZGKKKJIJFFOK-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 179.16

PK$SPLASH: splash10-000i-9100000000-88117130b4d47768aa4f
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  89.0 90904.0 999
  179.0 11627.0 128
//

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