ACCESSION: MSBNK-Fukuyama_Univ-FU000235
RECORD_TITLE: GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-I; LC-ESI-QQ; MS2; CE:25V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 30.847 min
AC$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: splash10-004i-0000102009-b34ecba377dc3d098c13
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
364.8 1916 13
365.5 22050 149
366.3 9724 66
367.0 1697 11
370.5 3187 21
516.7 2380 16
527.7 1962 13
568.1 5357 36
573.2 4865 33
719.4 4010 27
730.6 6428 43
731.4 2050 14
891.7 1813 12
893.9 2593 17
898.1 1901 13
910.7 1575 11
1094.7 5129 35
1096.0 6824 46
1097.0 2277 15
1100.8 4699 32
1241.4 1874 13
1242.7 2011 14
1245.0 6477 44
1246.1 3191 22
1246.9 4948 33
1257.4 1884 13
1262.3 2395 16
1407.0 2924 20
1407.7 12820 86
1408.3 1637 11
1408.9 16100 109
1409.7 3332 22
1448.5 3232 22
1449.6 3786 26
1458.9 8387 57
1459.7 4822 33
1460.4 11640 79
1461.2 6307 43
1461.9 1993 13
1464.7 3412 23
1465.7 1493 10
1466.6 2094 14
1569.6 3087 21
1609.3 5627 38
1610.1 37080 250
1610.6 2017 14
1611.2 59850 404
1612.1 34030 230
1613.0 19000 128
1613.7 2567 17
1771.3 1790 12
1772.1 5211 35
1773.1 9116 61
1774.3 4486 30
1831.2 2087 14
1918.9 2242 15
1973.5 14340 97
1974.2 38930 263
1975.0 103700 700
1975.9 133000 897
1976.5 18240 123
1977.1 148100 999
1977.9 56990 384
1978.8 5670 38
//