MassBank Record: MSBNK-RIKEN_ReSpect-PT211940
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
//