ACCESSION: MSBNK-Fukuyama_Univ-FU000236
RECORD_TITLE: GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-I; LC-ESI-QQ; MS2; CE:30V; Amide
DATE: 2016.01.19 (Created 2009.08.28, modified 2011.05.06)
AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
LICENSE: CC BY-SA
PUBLICATION: Ohta, M., Hamako, J., Yamamoto, S., Hatta, H., Kim, M., Yamamoto, T., Oka, S., Mizuochi, T., and Matsuura, F. (1991) Structures of asparagine-linked oligosaccharides from hen egg-yolk antibody (IgY). Occurrence of unusual glucosylated oligo-mannose type oligosaccharides in a mature glycoprotein. Glycoconjugate. J. 8, 400-413. [PMID: 1841682]
COMMENT: [Chemical] Source; hen IgY
CH$NAME: GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-I
CH$NAME: Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-6(GlcNAc-beta-1-4)(GlcNAc-beta-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4(Fuc-alpha-1-6)GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C70H117N5O50
CH$EXACT_MASS: 1827.67663
CH$SMILES: C(C8O)(OC(O%10)C(NC(C)=O)C(C(C(CO)%10)OC(O9)C(O)C(C(O)C9CO)O)O)C(OC(C(O)8)CO)OCC(C(OC(O7)C(C(C(C(CO)7)O)O)NC(C)=O)1)OC(OC(C4CO)C(C(C(OC(C(O)5)C(COC(O6)C(O)C(C(O)C6C)O)OC(O)C(NC(C)=O)5)O4)NC(C)=O)O)C(C1OC(C2OC(C(NC(C)=O)3)OC(CO)C(C3O)O)OC(C(O)C2O)CO)O
CH$IUPAC: InChI=1S/C70H117N5O50/c1-16-36(88)47(99)51(103)66(109-16)107-14-29-56(44(96)31(61(106)110-29)71-17(2)83)119-64-34(74-20(5)86)45(97)55(28(13-82)116-64)121-68-53(105)58(123-70-60(50(102)41(93)26(11-80)115-70)125-63-33(73-19(4)85)43(95)38(90)23(8-77)112-63)57(122-62-32(72-18(3)84)42(94)37(89)22(7-76)111-62)30(118-68)15-108-69-59(49(101)40(92)25(10-79)114-69)124-65-35(75-21(6)87)46(98)54(27(12-81)117-65)120-67-52(104)48(100)39(91)24(9-78)113-67/h16,22-70,76-82,88-106H,7-15H2,1-6H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,87)/t16-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,52+,53-,54+,55+,56+,57+,58+,59-,60-,61+,62-,63-,64-,65-,66+,67-,68-,69-,70+/m0/s1
CH$LINK: CHEMSPIDER
24606146
CH$LINK: KEGG
G00445
CH$LINK: INCHIKEY
KNMJILKSMXODBE-KKAKRDGQSA-N
AC$INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 40-2886 amu/sec (m/z = 20-2040)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C
AC$CHROMATOGRAPHY: COLUMN_NAME TSK-GEL Amide-80 2.0 mm X 250 mm (TOSOH)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 74/26 at 0 min, 50/50 at 60 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 30.881 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C79H128N6O51
MS$FOCUSED_ION: DERIVATIVE_MASS 1976.76069
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1978.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01t9-0011306109-f5c335ccbcd94c7087ea
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
365.1 16520 220
365.9 29530 392
367.3 2927 39
370.5 1660 22
371.4 3386 45
511.8 1675 22
516.8 2101 28
528.0 3254 43
568.1 5007 67
568.8 4273 57
573.3 7503 100
574.1 4465 59
720.1 5122 68
729.5 2340 31
730.4 2940 39
731.0 10450 139
731.6 1648 22
736.1 2018 27
881.8 1782 24
891.5 4287 57
892.7 4806 64
933.5 1956 26
934.4 1714 23
939.0 3435 46
939.8 1864 25
1043.2 1587 21
1046.2 1911 25
1083.9 3983 53
1094.5 6471 86
1095.3 2503 33
1096.1 3525 47
1099.4 2837 38
1100.3 2433 32
1101.8 2537 34
1241.1 1950 26
1245.7 6088 81
1246.6 7260 96
1247.4 5399 72
1257.5 5712 76
1258.3 1691 22
1261.6 2553 34
1262.5 1672 22
1263.3 2683 36
1407.0 2043 27
1407.8 10070 134
1408.6 10520 140
1409.5 19410 258
1410.2 1737 23
1448.1 2789 37
1450.1 1807 24
1458.8 4676 62
1459.3 1632 22
1459.9 17680 235
1460.9 8542 114
1461.7 2897 39
1462.4 1628 22
1464.9 1754 23
1466.3 3298 44
1609.2 8253 110
1610.0 41290 549
1610.7 16380 218
1611.3 59370 789
1612.2 38270 509
1612.9 11770 156
1614.1 1793 24
1771.9 2228 30
1772.6 10820 144
1773.7 6503 86
1774.4 1965 26
1896.1 2383 32
1973.5 7432 99
1974.2 24710 328
1975.1 44710 594
1976.0 75170 999
1977.0 61700 820
1977.8 27440 365
1978.6 6821 91
//