ACCESSION: MSBNK-RIKEN-PR100903
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$MASS_SPECTROMETRY: DATE 2008.07.29
AC$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$SPLASH: splash10-0uk9-4902050000-2dd84bba3654c8e99fd3
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  59.0161 491.4 197
  71.0158 897.7 361
  89.0257 873.5 351
  101.0256 1433 576
  113.0255 907.3 365
  119.0360 369.9 149
  131.0363 409.8 165
  143.0363 313.8 126
  161.0468 348.4 140
  179.0578 629.2 253
  323.1015 1168 469
  503.1612 2486 999
//