ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001174
RECORD_TITLE: PERMETHYLATED N-ACETYLGALACTOSAMINYL-(BETA1,3)-GALACTOSYL-(ALPHA1,4)-GALACTOSYL-(BETA1,4)-GLUCITOL; EI-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: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a6r-0900000000-7d356a9dfd8d0b0fc90b
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  101 37 370
  111 16.3 163
  115 12.6 126
  127 40.9 409
  129 35 350
  142 20.8 208
  155 19.8 198
  159 86 860
  753 0.93 9
  754 0.21 2
  800 0.23 2
  816 0.08 1
  830 0.13 1
  859 0.03 0
  872 0.07 1
  888 0.4 4
//