MassBank Record: PS126012

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O-beta-D-Fructofuranosyl-(2-1)-beta-D-fructofuranosyl-alpha-D-glucopyranoside, 1-Kestose, 1F-beta-D-Fructosylsucrose; LC-ESI-QQ; MS2

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

ACCESSION: PS126012
RECORD_TITLE: O-beta-D-Fructofuranosyl-(2-1)-beta-D-fructofuranosyl-alpha-D-glucopyranoside, 1-Kestose, 1F-beta-D-Fructosylsucrose; 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 Wako, 116-00431 .
COMMENT: PRIMe compound in-house ID V0134
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$NAME: O-beta-D-Fructofuranosyl-(2-1)-beta-D-fructofuranosyl-alpha-D-glucopyranoside
CH$NAME: 1-Kestose
CH$NAME: 1F-beta-D-Fructosylsucrose
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Oligosaccharide
CH$FORMULA: C18H32O16
CH$EXACT_MASS: 504.438
CH$SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)CO)O)O)O)O
CH$IUPAC: InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2
CH$LINK: CAS 470-69-9
CH$LINK: KEGG C03661
CH$LINK: PUBCHEM CID:440080
CH$LINK: INCHIKEY VAWYEUIPHLMNNF-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 60

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 503.51

PK$SPLASH: splash10-000i-9000000000-9163e25d8d0c05a0e5f3
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  58.0 2576.0 56
  59.0 28683.0 627
  70.0 2817.0 62
  71.0 9707.0 212
  88.0 11809.0 258
  89.0 45667.0 999
  113.0 2400.0 53
  119.0 3294.0 72
//