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MassBank Record: PS077301

D(-)-Gulono-gamma-lactone, D(-)-Gulono-1,4-lactone, D-(-)-Gulonic Acid gamma-Lactone, gamma-Gulonolactone; LC-ESI-QQ; MS2

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

ACCESSION: PS077301
RECORD_TITLE: D(-)-Gulono-gamma-lactone, D(-)-Gulono-1,4-lactone, D-(-)-Gulonic Acid gamma-Lactone, gamma-Gulonolactone; 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 MP Bio, 151217.
COMMENT: PRIMe compound in-house ID S0184
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$NAME: D(-)-Gulono-gamma-lactone
CH$NAME: D(-)-Gulono-1,4-lactone
CH$NAME: D-(-)-Gulonic Acid gamma-Lactone
CH$NAME: gamma-Gulonolactone
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Other
CH$FORMULA: C6H10O6
CH$EXACT_MASS: 178.14
CH$SMILES: C(C(C1C(C(C(=O)O1)O)O)O)O
CH$IUPAC: InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2
CH$LINK: KEGG C05410
CH$LINK: PUBCHEM CID:165105
CH$LINK: INCHIKEY SXZYCXMUPBBULW-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 179.18

PK$SPLASH: splash10-000i-0900000000-ed1e6d153e643c4e63fe
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  117.0 2006.0 41
  118.0 12764.0 258
  133.0 4435.0 90
  137.0 3033.0 61
  138.0 49339.0 999
  139.0 17115.0 347
  158.0 2150.0 44
  159.0 9321.0 189
  179.0 4840.0 98
//

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