ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001175
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$SPLASH: splash10-08i0-0940000000-b530317e5de4778fedfd
PK$NUM_PEAK: 38
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
  187 4.67 47
  204 1.5 15
  205 0.88 9
  217 0.63 6
  219 4.81 48
  220 0.5 5
  228 3.56 36
  233 1.33 13
  260 99.99 999
  261 2.02 20
  262 0.86 9
  279 3.7 37
  289 6.42 64
  464 4.09 41
  465 0.75 8
  525 0.37 4
  535 0.27 3
  595 0.29 3
  611 0.22 2
  612 0.29 3
  668 0.16 2
  687 3.9 39
  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
//