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MassBank Record: PS029506

(Glc(alpha1-4)Glc(alpha1-4)Glc), Triomaltose, Amylotriose, O-alpha-D-glucopyranosyl-O-alpha-D-glucopyranosyl-D-glucose, alpha-1,4-Glucotriose, Maltotriose; LC-ESI-QQ; MS2

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

ACCESSION: PS029506
RECORD_TITLE: (Glc(alpha1-4)Glc(alpha1-4)Glc), Triomaltose, Amylotriose, O-alpha-D-glucopyranosyl-O-alpha-D-glucopyranosyl-D-glucose, alpha-1,4-Glucotriose, Maltotriose; 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, M8378.
COMMENT: PRIMe compound in-house ID 295
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$NAME: (Glc(alpha1-4)Glc(alpha1-4)Glc)
CH$NAME: Triomaltose
CH$NAME: Amylotriose
CH$NAME: O-alpha-D-glucopyranosyl-O-alpha-D-glucopyranosyl-D-glucose
CH$NAME: alpha-1,4-Glucotriose
CH$NAME: Maltotriose
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Oligosaccharide
CH$FORMULA: C18H32O16
CH$EXACT_MASS: 504.438
CH$SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O
CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2
CH$LINK: CAS 1109-28-0
CH$LINK: KEGG C01835
CH$LINK: PUBCHEM CID:439586
CH$LINK: INCHIKEY FYGDTMLNYKFZSV-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 60

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 505.51

PK$SPLASH: splash10-000i-9200000000-4e62f46084d369bd5c83
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  61.0 4340.0 75
  84.0 17445.0 302
  85.0 57778.0 999
  127.0 4591.0 79
  144.0 5178.0 90
  163.0 14200.0 246
//

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