ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001178
RECORD_TITLE: PERACETYLATED GALACTOSYL-(ALPHA1,4)-GALACTOSYL-(BETA1,4)-GLUCITOL; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: PERACETYLATED GALACTOSYL-(ALPHA1,4)-GALACTOSYL-(BETA1,4)-GLUCITOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄₂H₅₈O₂₈
CH$EXACT_MASS: 1010.31146
CH$SMILES: C(C)(=O)OC(COC(C)=O)C(C([H])(C([H])(COC(C)=O)OC(C)=O)OC(C)=O)(OC(C1([H])OC(C)=O)([H])OC([H])(COC(C)=O)C(OC(C([H])2OC(C)=O)([H])OC(C([H])(C([H])2OC(C)=O)OC(C)=O)([H])COC(C)=O)(C1(OC(C)=O)[H])[H])[H]
CH$IUPAC: InChI=1S/C42H58O28/c1-17(43)55-13-29(59-21(5)47)33(61-23(7)49)34(30(60-22(6)48)14-56-18(2)44)69-41-40(66-28(12)54)38(64-26(10)52)36(32(68-41)16-58-20(4)46)70-42-39(65-27(11)53)37(63-25(9)51)35(62-24(8)50)31(67-42)15-57-19(3)45/h29-42H,13-16H2,1-12H3/t29-,30-,31?,32?,33+,34+,35-,36-,37?,38?,39-,40-,41-,42+/m0/s1
CH$LINK: INCHIKEY XMFGNCMOBKDRJQ-VCIDRMRESA-N

AC$INSTRUMENT: SHIMADZU LKB-9000
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 500 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-001i-0009000000-02ff97f063c60bdb251f
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  109 1.27 13
  110 0.16 2
  111 0.41 4
  115 0.19 2
  126 0.4 4
  138 0.25 3
  168 2.46 25
  169 0.23 2
  211 0.52 5
  213 0.16 2
  229 0.52 5
  231 0.14 1
  271 0.16 2
  273 1.34 13
  274 0.2 2
  289 1.19 12
  290 0.14 1
  331 99.99 999
  332 2.2 22
  333 0.82 8
  375 0.75 8
  376 0.14 1
  457 0.09 1
  559 0.22 2
  619 0.08 1
  951 0.08 1
  952 0.4 4
//