ACCESSION: MSBNK-Fukuyama_Univ-FU000232
RECORD_TITLE: GlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc; 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$NAME: GlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 25.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 26.955 min
AC$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-0000003090-a9ac4a9518f8202d5efd
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
365.0 1210 30
370.8 441.0 11
516.7 661.0 16
533.1 636.0 16
546.0 1071 26
568.0 1749 43
572.2 523.0 13
574.6 427.0 11
720.3 824.0 20
730.9 452.0 11
734.8 453.0 11
892.4 490.0 12
893.2 423.0 10
933.7 1124 28
938.9 1802 44
1084.6 1672 41
1094.0 831.0 20
1095.0 2012 50
1096.2 1831 45
1242.1 439.0 11
1244.9 417.0 10
1246.9 883.0 22
1290.8 418.0 10
1297.8 1083 27
1298.5 941.0 23
1299.1 1152 28
1364.9 659.0 16
1406.6 654.0 16
1407.4 1507 37
1408.2 3421 84
1409.5 2293 56
1410.3 771.0 19
1449.5 703.0 17
1465.8 1037 26
1592.9 480.0 12
1608.9 437.0 11
1609.6 5103 126
1610.4 5465 135
1611.3 13140 324
1612.0 6479 160
1612.6 8379 206
1667.6 616.0 15
1741.2 832.0 20
1787.5 815.0 20
1810.4 733.0 18
1811.7 4771 118
1812.3 566.0 14
1812.9 16210 399
1813.6 7447 183
1814.3 40560 999
1815.3 23740 585
1816.2 10240 252
1817.0 928.0 23
1836.2 549.0 14
//
