ACCESSION: MSBNK-RIKEN_ReSpect-PT211940
RECORD_TITLE: Melizitose, (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, Glc(alpha1-3)Fruf(beta2-1alpha)Glc, O-alpha-D-Glucopyranosyl-(1-3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside, D-(+)-Melezitose monohydrate; LC-ESI-QTOF; MS2
DATE: 2008.07.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Melizitose
CH$NAME: (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CH$NAME: Glc(alpha1-3)Fruf(beta2-1alpha)Glc
CH$NAME: O-alpha-D-Glucopyranosyl-(1-3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside
CH$NAME: D-(+)-Melezitose monohydrate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Oligosaccharide
CH$FORMULA: C₁₈H₃₂O₁₆
CH$EXACT_MASS: 504.438
CH$SMILES: C(C1C(C(C(C(O1)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O)O)O)O
CH$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
CH$LINK: CAS 597-12-6
CH$LINK: INCHIKEY QWIZNVHXZXRPDR-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

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 1433.0 576
  113.0255 907.3 365
  119.036 369.9 149
  131.0363 409.8 165
  143.0363 313.8 126
  161.0468 348.4 140
  179.0578 629.2 253
  323.1015 1168.0 469
  503.1612 2486.0 999
//