ACCESSION: MSBNK-Fukuyama_Univ-FU000234
RECORD_TITLE: GlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:35V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 26.921 min
AC$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: splash10-03xr-3169677660-38e76dcd00af10ed1a0d
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
349.2 1184 177
350.2 759.0 114
365.3 4330 648
366.2 2543 380
370.7 5571 833
371.5 1435 215
372.2 1030 154
497.5 1288 193
517.2 994.0 149
527.1 822.0 123
527.8 1748 261
568.0 985.0 147
569.0 3540 529
573.0 1325 198
573.9 3363 503
575.0 3766 563
718.8 1664 249
720.1 893.0 134
730.2 6680 999
735.9 2569 384
881.5 1238 185
891.3 797.0 119
893.1 1954 292
910.9 885.0 132
998.0 924.0 138
1043.0 686.0 103
1080.0 716.0 107
1084.4 767.0 115
1093.9 1641 245
1095.9 2058 308
1096.7 1379 206
1100.9 2296 343
1102.2 1004 150
1205.6 841.0 126
1217.5 1155 173
1246.2 767.0 115
1247.1 1244 186
1261.6 1883 282
1262.8 2477 370
1296.8 1359 203
1297.6 1677 251
1298.8 4641 694
1300.1 3399 508
1302.6 785.0 117
1407.0 2587 387
1407.7 780.0 117
1408.3 4005 599
1409.9 2355 352
1447.5 715.0 107
1450.4 1679 251
1463.3 740.0 111
1466.6 725.0 108
1609.5 2109 315
1610.4 6059 906
1611.6 4725 707
1612.4 3000 449
1613.3 1171 175
1752.4 2711 405
1812.9 2005 300
1813.8 3937 589
1814.9 2377 355
1815.6 1162 174
1816.3 1525 228
//