MassBank Record: JP001184



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

ACCESSION: JP001184
RECORD_TITLE: PERACETYLATED GALACTOSYL-(BETA1,3)-N-ACETYLGALACTOSAMINYL-(BETA1,4)-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$NAME: PERACETYLATED GALACTOSYL-(BETA1,3)-N-ACETYLGALACTOSAMINYL-(BETA1,4)-GALACTOSYL-(BETA1,4)-GLUCITOL CH$COMPOUND_CLASS: N/A CH$FORMULA: C54H75NO35 CH$EXACT_MASS: 1297.41196 CH$SMILES: C(OC(C([H])3COC(C)=O)(C([H])(OC(C)=O)C(OC(C)=O)(C(O3)(OC([H])(C([H])2OC(C)=O)C([H])(NC(C)=O)C([H])(OC(COC(C)=O)2[H])OC(C1([H])COC(C)=O)C(C(OC(C)=O)([H])C([H])(O1)OC([H])(C([H])(OC(C)=O)COC(C)=O)C(OC(C)=O)([H])C(OC(C)=O)(COC(C)=O)[H])(OC(C)=O)[H])[H])[H])[H])(C)=O CH$IUPAC: InChI=1S/C54H75NO35/c1-21(56)55-41-47(90-54-50(83-34(14)69)48(81-32(12)67)45(80-31(11)66)39(86-54)19-74-25(5)60)44(79-30(10)65)38(18-73-24(4)59)85-52(41)88-46-40(20-75-26(6)61)87-53(51(84-35(15)70)49(46)82-33(13)68)89-43(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$SPLASH: splash10-001r-0895000000-b60016a872dc83f5f166 PK$NUM_PEAK: 67 PK$PEAK: m/z int. rel.int. 111 23.3 233 273 28.8 288 951 0.07 1 112 3 30 274 4.1 41 968 0.14 1 115 5.5 55 279 4 40 1238 0.03 0 126 7.4 74 288 30.1 301 1256 0.04 0 127 9.6 96 289 26 260 1298 0.47 5 128 2.6 26 290 4.4 44 1299 0.25 3 139 7.4 74 330 17.8 178 1300 1 10 140 7.1 71 331 99.99 999 141 2.3 23 332 1.31 13 150 30.1 301 333 1.64 16 151 4.3 43 334 0.51 5 152 15.8 158 350 0.41 4 153 2.7 27 366 0.78 8 163 5.9 59 375 2.06 21 168 8.4 84 376 0.37 4 169 27.4 274 410 1.19 12 170 5.2 52 411 0.3 3 171 4.9 49 498 0.32 3 186 5.5 55 499 0.11 1 187 7.1 71 516 0.67 7 188 2.5 25 517 0.18 2 210 18.5 185 558 0.21 2 211 13.7 137 576 0.18 2 212 6.2 62 618 6.03 60 228 20.6 206 619 0.4 4 229 17.8 178 698 0.82 8 230 4.5 45 699 0.27 3 246 4.4 44 846 0.18 2 247 3.4 34 847 0.1 1 249 6.6 66 950 1.8 18 //