MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001180
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001180
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-a93612a837bc16f5056e
PK$NUM_PEAK: 54
PK$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
196 0.54 5
197 0.23 2
210 1.49 15
211 1.02 10
212 0.38 4
259 4.1 41
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
//