ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001179
RECORD_TITLE: PERACETYLATED 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$NAME: PERACETYLATED N-ACETYLGALACTOSAMINYL-(BETA1,4)-GALACTOSYL-(BETA1,4)-GLUCITOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄₂H₅₉NO₂₇
CH$EXACT_MASS: 1009.32745
CH$SMILES: C([H])(C([H])(OC(C)=O)1)(C([H])(OC(OC(C([H])2OC(C)=O)([H])C(COC(C)=O)([H])OC([H])(C2([H])OC(C)=O)OC(C(OC(C)=O)(C(OC(C)=O)(COC(C)=O)[H])[H])([H])C([H])(COC(C)=O)OC(C)=O)([H])C(NC(C)=O)1[H])COC(C)=O)OC(C)=O
CH$IUPAC: InChI=1S/C42H59NO27/c1-17(44)43-33-38(64-26(10)53)36(63-25(9)52)31(15-58-20(4)47)67-41(33)69-37-32(16-59-21(5)48)68-42(40(66-28(12)55)39(37)65-27(11)54)70-35(30(61-23(7)50)14-57-19(3)46)34(62-24(8)51)29(60-22(6)49)13-56-18(2)45/h29-42H,13-16H2,1-12H3,(H,43,44)/t29-,30-,31?,32?,33-,34+,35?,36+,37+,38?,39?,40-,41-,42-/m0/s1
CH$LINK: INCHIKEY AAAPTNPUJGQBPO-JDCUDQCVSA-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$SPLASH: splash10-001i-0907000000-ab650e35ca5a6fc391c6
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  109 14.4 144
  110 1.6 16
  122 5.4 54
  123 0.9 9
  126 4.7 47
  127 3.2 32
  128 2.2 22
  139 13 130
  141 4 40
  142 4.4 44
  143 3.2 32
  144 9.8 98
  145 3.2 32
  150 11.2 112
  151 2.6 26
  154 6.5 65
  155 2.4 24
  158 10.7 107
  159 3.9 39
  169 13.7 137
  170 3.5 35
  171 2.5 25
  172 7.4 74
  173 3.1 31
  270 0.41 4
  271 0.38 4
  330 99.99 999
  331 4.42 44
  332 0.98 10
  374 1.4 14
  375 1.59 16
  376 0.3 3
  380 2.19 22
  381 0.43 4
  434 1 10
  435 0.21 2
  452 0.3 3
  453 0.09 1
  498 0.1 1
  558 0.36 4
  559 0.09 1
  618 0.04 0
  740 0.43 4
  741 0.16 2
  950 0.05 1
  951 0.03 0
  1010 0.15 2
  1011 0.7 7
//