MassBank Record: JP001185



 PERACETYLATED GALACTOSYL-(BETA1,4)-N-ACETYLGALACTOSAMINYL-(BETA1,3)-GALACTOSYL-(BETA1,4)-GLUCITOL; CI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP001185
RECORD_TITLE: PERACETYLATED GALACTOSYL-(BETA1,4)-N-ACETYLGALACTOSAMINYL-(BETA1,3)-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$NAME: PERACETYLATED GALACTOSYL-(BETA1,4)-N-ACETYLGALACTOSAMINYL-(BETA1,3)-GALACTOSYL-(BETA1,4)-GLUCITOL CH$COMPOUND_CLASS: N/A CH$FORMULA: C54H75NO35 CH$EXACT_MASS: 1297.41196 CH$SMILES: [H]C(C1(OC(C([H])3OC(C)=O)([H])C(OC(C)=O)([H])C([H])(OC(C([H])(COC(C)=O)OC(C)=O)([H])C([H])(C(OC(C)=O)([H])COC(C)=O)OC(C)=O)OC3([H])COC(C)=O)[H])(NC(C)=O)C(OC(C)=O)([H])C([H])(OC([H])(C(OC(C)=O)([H])2)OC(C([H])(OC(C)=O)C2([H])OC(C)=O)(COC(C)=O)[H])C([H])(O1)COC(C)=O CH$IUPAC: InChI=1S/C54H75NO35/c1-21(56)55-41-47(81-32(12)67)44(89-53-50(83-34(14)69)48(82-33(13)68)45(79-30(10)65)39(86-53)19-74-25(5)60)38(18-73-24(4)59)85-52(41)90-49-46(80-31(11)66)40(20-75-26(6)61)87-54(51(49)84-35(15)70)88-43(37(77-28(8)63)17-72-23(3)58)42(78-29(9)64)36(76-27(7)62)16-71-22(2)57/h36-54H,16-20H2,1-15H3,(H,55,56)/t36-,37+,38?,39?,40?,41-,42+,43+,44-,45-,46+,47?,48?,49+,50-,51?,52-,53-,54+/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$SPLASH: splash10-0aor-0920000000-1e761cc1e0e5eeef8ecb PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 109 22.9 229 659 0.23 2 110 5.3 53 846 0.66 7 111 8.2 82 847 0.4 4 126 9.5 95 848 0.13 1 138 5.8 58 906 0.31 3 148 12.6 126 909 0.16 2 151 5.3 53 1136 0.23 2 152 13.2 132 1178 0.22 2 167 7.9 79 1196 0.31 3 168 41.1 411 1238 3.74 37 186 5.8 58 1239 0.5 5 209 30 300 1298 6.8 68 //