ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-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
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$SPLASH: splash10-001r-0895000000-b60016a872dc83f5f166
PK$NUM_PEAK: 67
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
  140 7.1 71
  141 2.3 23
  150 30.1 301
  151 4.3 43
  152 15.8 158
  153 2.7 27
  163 5.9 59
  168 8.4 84
  169 27.4 274
  170 5.2 52
  171 4.9 49
  186 5.5 55
  187 7.1 71
  188 2.5 25
  210 18.5 185
  211 13.7 137
  212 6.2 62
  228 20.6 206
  229 17.8 178
  230 4.5 45
  246 4.4 44
  247 3.4 34
  249 6.6 66
  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
  331 99.99 999
  332 1.31 13
  333 1.64 16
  334 0.51 5
  350 0.41 4
  366 0.78 8
  375 2.06 21
  376 0.37 4
  410 1.19 12
  411 0.3 3
  498 0.32 3
  499 0.11 1
  516 0.67 7
  517 0.18 2
  558 0.21 2
  576 0.18 2
  618 6.03 60
  619 0.4 4
  698 0.82 8
  699 0.27 3
  846 0.18 2
  847 0.1 1
  950 1.8 18
  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
//