ACCESSION: MSBNK-RIKEN_ReSpect-PT205480
RECORD_TITLE: (Glc(alpha1-4)Glc(alpha1-4)Glc), (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, Triomaltose, Amylotriose, O-alpha-D-glucopyranosyl-O-alpha-D-glucopyranosyl-D-glucose, alpha-1,4-Glucotriose, Maltotriose; 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$NAME: (Glc(alpha1-4)Glc(alpha1-4)Glc)
CH$NAME: (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CH$NAME: Triomaltose
CH$NAME: Amylotriose
CH$NAME: O-alpha-D-glucopyranosyl-O-alpha-D-glucopyranosyl-D-glucose
CH$NAME: alpha-1,4-Glucotriose
CH$NAME: Maltotriose
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Oligosaccharide
CH$FORMULA: C₁₈H₃₂O₁₆
CH$EXACT_MASS: 504.438
CH$SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O
CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2
CH$LINK: CAS 1109-28-0
CH$LINK: INCHIKEY FYGDTMLNYKFZSV-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$SPLASH: splash10-0h90-5911000000-61d80a8582e616325e21
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  59.0151 31.49 143
  71.0147 75.15 342
  73.0301 77.37 352
  81.0348 9.459 43
  83.0136 19.8 90
  85.0297 12.35 56
  87.0095 7.215 33
  89.0244 42.04 191
  97.0291 59.03 269
  101.0241 144.1 656
  113.0235 35.3 161
  115.0373 15.27 70
  119.034 15.81 72
  125.0232 12.09 55
  131.033 11.21 51
  143.0343 32.33 147
  161.0447 219.4 999
  179.0545 90.14 410
  221.0663 70.11 319
  263.0761 19.12 87
  281.0847 23.97 109
  341.1081 41.06 187
  383.1171 47.48 216
  425.1253 19.17 87
  503.1612 8.734 40
//