ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001183
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
CH$LINK: INCHIKEY IITLWDNNMAJZFH-QMXGIRNMSA-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$SPLASH: splash10-000i-0591000000-203457d6483bb915281e
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  111 23.3 233
  112 3 30
  115 5.5 55
  126 7.4 74
  127 9.6 96
  128 2.6 26
  139 7.4 74
  273 28.8 288
  274 4.1 41
  279 4 40
  288 30.1 301
  289 26 260
  290 4.4 44
  330 17.8 178
  951 0.07 1
  968 0.14 1
  1238 0.03 0
  1256 0.04 0
  1298 0.47 5
  1299 0.25 3
  1300 1 10
//