ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001186
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
CH$LINK: INCHIKEY GMMJPIMJZQGJRJ-IMUUHPHKSA-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$SPLASH: splash10-05n0-0890002000-daa7c1cbe031c58b8c45
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  109 22.9 229
  110 5.3 53
  111 8.2 82
  126 9.5 95
  138 5.8 58
  148 12.6 126
  151 5.3 53
  152 13.2 132
  167 7.9 79
  168 41.1 411
  186 5.8 58
  209 30 300
  210 1.32 13
  229 1.74 17
  247 0.74 7
  270 0.42 4
  271 0.33 3
  273 1.53 15
  289 99.99 999
  290 1.34 13
  331 4.79 48
  332 0.9 9
  333 0.83 8
  375 1.37 14
  457 0.38 4
  499 1.53 15
  559 1.42 14
  577 0.58 6
  618 8.95 90
  619 26.6 266
  659 0.23 2
  846 0.66 7
  847 0.4 4
  848 0.13 1
  906 0.31 3
  909 0.16 2
  1136 0.23 2
  1178 0.22 2
  1196 0.31 3
  1238 3.74 37
  1239 0.5 5
  1298 6.8 68
//