ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001176
RECORD_TITLE: PERMETHYLATED N-ACETYLGALACTOSAMINYL(BETA1,3)-GALACTOSYL-(ALPHA1,4)-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$NAME: PERMETHYLATED N-ACETYLGALACTOSAMINYL(BETA1,3)-GALACTOSYL-(ALPHA1,4)-GALACTOSYL-(BETA1,4)-GLUCITOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄₁H₇₇NO₂₁
CH$EXACT_MASS: 919.49881
CH$SMILES: C([H])(COC)(C([H])(OC)3)OC(C([H])(N(C(C)=O)C)C(OC)3[H])(OC([H])(C(OC)([H])1)C(C(OC([H])(C2([H])COC)C(OC)([H])C(C(OC([H])(C(C(OC)([H])COC)([H])OC)C(COC)OC)([H])O2)(OC)[H])(OC([H])1COC)[H])(OC)[H])[H]
CH$IUPAC: InChI=1S/C41H77NO21/c1-22(43)42(2)28-34(54-13)30(52-11)25(19-46-5)58-39(28)63-36-31(53-12)26(20-47-6)59-41(38(36)57-16)62-33-27(21-48-7)60-40(37(56-15)35(33)55-14)61-32(24(50-9)18-45-4)29(51-10)23(49-8)17-44-3/h23-41H,17-21H2,1-16H3/t23-,24-,25?,26-,27?,28-,29+,30-,31?,32+,33-,34?,35?,36-,37?,38?,39-,40-,41?/m0/s1
CH$LINK: INCHIKEY PKYCUEWEXYFXFG-OLHDMOLWSA-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 AMMONIA

PK$SPLASH: splash10-03di-0090000000-4926186119952e1997d3
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  140 0.91 9
  141 0.09 1
  155 0.82 8
  156 0.1 1
  204 0.23 2
  222 0.86 9
  223 0.08 1
  228 3.41 34
  229 0.41 4
  246 0.13 1
  260 99.99 999
  261 1.23 12
  262 0.17 2
  464 1.14 11
  465 0.27 3
  481 0.18 2
  662 0.27 3
  663 0.08 1
  888 0.04 0
  904 0.09 1
  920 0.25 3
  921 0.8 8
//