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MassBank Record: MSBNK-RIKEN_ReSpect-PS115601

Rha, Mannomethylose, 6-Deoxy-L-mannose, Locaose , L-Rhamnose monohydrate, Isodulcitol, L(+)Rhamnopyranose, dMan; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS115601
RECORD_TITLE: Rha, Mannomethylose, 6-Deoxy-L-mannose, Locaose , L-Rhamnose monohydrate, Isodulcitol, L(+)Rhamnopyranose, dMan; 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, R3875.
COMMENT: PRIMe compound in-house ID N0121
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$NAME: Rha
CH$NAME: Mannomethylose
CH$NAME: 6-Deoxy-L-mannose
CH$NAME: Locaose
CH$NAME: L-Rhamnose monohydrate
CH$NAME: Isodulcitol
CH$NAME: L(+)Rhamnopyranose
CH$NAME: dMan
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Monosaccharide
CH$FORMULA: C6H12O5
CH$EXACT_MASS: 164.157
CH$SMILES: CC1C(C(C(C(O1)O)O)O)O
CH$IUPAC: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3
CH$LINK: CAS 3615-41-6
CH$LINK: KEGG C00507
CH$LINK: PUBCHEM CID:25310
CH$LINK: INCHIKEY SHZGCJCMOBCMKK-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 164.11

PK$SPLASH: splash10-00di-0900000000-174a547060adff0dbd3f
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  122.0 30361.0 379
  123.0 80060.0 999
//

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