ACCESSION: MSBNK-RIKEN-PR100777
RECORD_TITLE: D-(+)-Melezitose; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: D-(+)-Melezitose
CH$NAME: Glc(alpha1-3)Fruf(beta2-1alpha)Glc
CH$NAME: Melizitose
CH$NAME: O-alpha-D-Glucopyranosyl-(1-3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside
CH$COMPOUND_CLASS: Oligosaccharide
CH$FORMULA: C₁₈H₃₂O₁₆
CH$EXACT_MASS: 504.16903
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]([C@H](O)3)[C@@](CO)(O[C@H](CO)3)O[C@@H](O2)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)2
CH$IUPAC: InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1
CH$LINK: CAS 597-12-6
CH$LINK: CHEMSPIDER 83787
CH$LINK: KEGG C08243
CH$LINK: KNAPSACK C00001141
CH$LINK: PUBCHEM CID:92817
CH$LINK: INCHIKEY QWIZNVHXZXRPDR-WSCXOGSTSA-N
CH$LINK: COMPTOX DTXSID20883458

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 503.16123
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0uk9-4902050000-dd6f8debf91c77e51a79
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.0161 458.2 184
  71.0158 814.2 327
  85.0311 160.3 64
  89.0255 828.8 333
  101.0256 1336 537
  113.0255 865.2 348
  119.0359 348.7 140
  131.0359 383.7 154
  143.0364 295.6 119
  161.0468 334.1 134
  179.0573 604.6 243
  323.1015 1131 455
  503.1612 2485 999
//