ACCESSION: MSBNK-Fukuyama_Univ-FU000233
RECORD_TITLE: GlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc; 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$NAME: GlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc
CH$NAME: GlcNAc-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: C64H107N5O45
CH$EXACT_MASS: 1665.62381
CH$SMILES: C(C1O)(C(OC(C8COC(C9O)OC(C(O)C9O)C)C(C(NC(C)=O)C(O)O8)O)OC(CO)C1OC(C(O)4)OC(C(OC(O7)C(NC(C)=O)C(O)C(C(CO)7)O)C(OC(O5)C(OC(C6NC(C)=O)OC(C(C6O)O)CO)C(O)C(O)C5CO)4)COC(O2)C(OC(O3)C(C(C(C3CO)O)O)NC(C)=O)C(O)C(C2CO)O)NC(C)=O
CH$IUPAC: InChI=1S/C64H107N5O45/c1-15-34(81)45(92)48(95)61(100-15)98-13-27-51(43(90)29(56(97)101-27)65-16(2)76)109-60-33(69-20(6)80)44(91)50(26(12-75)107-60)110-62-49(96)53(112-64-55(47(94)39(86)25(11-74)106-64)114-59-32(68-19(5)79)42(89)37(84)23(9-72)104-59)52(111-57-30(66-17(3)77)40(87)35(82)21(7-70)102-57)28(108-62)14-99-63-54(46(93)38(85)24(10-73)105-63)113-58-31(67-18(4)78)41(88)36(83)22(8-71)103-58/h15,21-64,70-75,81-97H,7-14H2,1-6H3,(H,65,76)(H,66,77)(H,67,78)(H,68,79)(H,69,80)/t15-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,49-,50+,51+,52+,53+,54-,55-,56+,57-,58-,59-,60-,61+,62-,63-,64+/m0/s1
CH$LINK: CHEMSPIDER
24606145
CH$LINK: KEGG
G00452
CH$LINK: INCHIKEY
LGIFPLOCVVLNMS-HNHLYWLCSA-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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 26.988 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C73H118N6O46
MS$FOCUSED_ION: DERIVATIVE_MASS 1814.70787
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1816.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-0021104090-cde3e1f5ab2aef9659f3
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
349.9 1630 142
365.7 2618 229
370.5 1654 145
527.4 1241 108
568.2 1067 93
573.3 1942 170
672.1 763.0 67
674.1 1036 91
689.1 632.0 55
719.6 1443 126
720.5 605.0 53
730.3 1100 96
732.0 688.0 60
876.7 974.0 85
892.3 585.0 51
893.4 1458 127
895.9 974.0 85
933.3 1773 155
934.6 589.0 51
1095.0 1961 171
1095.7 1051 92
1096.7 1338 117
1240.2 655.0 57
1245.4 1118 98
1246.3 1064 93
1247.4 1072 94
1262.2 876.0 77
1263.3 1216 106
1297.8 1731 151
1298.9 4655 407
1299.8 1260 110
1300.9 876.0 77
1316.5 736.0 64
1406.6 749.0 65
1407.5 953.0 83
1408.3 2623 229
1409.2 2762 241
1448.6 782.0 68
1450.4 666.0 58
1609.6 4106 359
1610.6 4978 435
1611.4 3703 324
1612.2 8370 732
1612.9 2747 240
1614.0 733.0 64
1798.0 644.0 56
1811.6 1865 163
1812.6 5916 517
1813.5 11430 999
1814.0 631.0 55
1814.5 10940 956
1815.2 615.0 54
1815.7 10330 903
1816.4 3052 267
1817.0 720.0 63
//
