MassBank Record: MSBNK-RIKEN_ReSpect-PT207860
ACCESSION: MSBNK-RIKEN_ReSpect-PT207860
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 hydrate; LC-ESI-QTOF; MS2
DATE: 2008.07.28
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$NAME: D-(+)-Melezitose hydrate
CH$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$SPLASH: splash10-0uk9-4902050000-dd6f8debf91c77e51a79
PK$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 1336.0 537
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 1131.0 455
503.1612 2485.0 999
//