MassBank Record: JP001178



 PERACETYLATED GALACTOSYL-(ALPHA1,4)-GALACTOSYL-(BETA1,4)-GLUCITOL; CI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //