ACCESSION: MSBNK-Fukuyama_Univ-FU000223
RECORD_TITLE: GlcNAc2Man2GlcNAcManGlcNAc2; 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: Matsuura, F., Ohta, M., Murakami, K., and Matsui, Y. (1993) Structures of asparagine linked oligosaccharides of immunoglobulins (IgY) isolated from egg-yolk of Japanese quail. Glycoconjugate. J. 10, 202-213. [PMID: 8257848]
COMMENT: [Chemical] Source; quail IgY
CH$NAME: GlcNAc2Man2GlcNAcManGlcNAc2
CH$NAME: GlcNAc-beta-1-2Man-alpha-1-6(GlcNAc-beta-1-4)(GlcNAc-beta-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C58H97N5O41
CH$EXACT_MASS: 1519.56590
CH$SMILES: OC(C7O)C(CO)OC(C7OC(C8NC(C)=O)OC(C(O)C8O)CO)OC(C(O)3)C(OC(O6)C(C(C(O)C6CO)O)NC(C)=O)C(OC3OC(C5CO)C(O)C(C(O5)OC(C4O)C(CO)OC(O)C(NC(C)=O)4)NC(C)=O)COC(O2)C(C(O)C(C2CO)O)OC(C(NC(C)=O)1)OC(C(O)C(O)1)CO
CH$IUPAC: InChI=1S/C58H97N5O41/c1-14(71)59-27-40(84)45(24(11-69)91-51(27)89)99-55-31(63-18(5)75)41(85)46(25(12-70)97-55)100-56-44(88)48(102-58-50(43(87)36(80)23(10-68)96-58)104-54-30(62-17(4)74)39(83)34(78)21(8-66)94-54)47(101-52-28(60-15(2)72)37(81)32(76)19(6-64)92-52)26(98-56)13-90-57-49(42(86)35(79)22(9-67)95-57)103-53-29(61-16(3)73)38(82)33(77)20(7-65)93-53/h19-58,64-70,76-89H,6-13H2,1-5H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48-,49+,50+,51-,52+,53+,54+,55+,56+,57+,58-/m1/s1
CH$LINK: CHEMSPIDER
24606142
CH$LINK: KEGG
G00490
CH$LINK: INCHIKEY
MNWJVLHNHTWDPE-UVHZPMDKSA-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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 898 L/Hr
AC$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$CHROMATOGRAPHY: RETENTION_TIME 24.553 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C67H108N6O42
MS$FOCUSED_ION: DERIVATIVE_MASS 1668.64996
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1670.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0031519000-0be656b59e2a927ed144
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
364.9 6333 36
365.5 1855 11
366.1 8411 48
370.2 4292 24
370.9 11710 67
527.1 5941 34
528.0 3791 22
545.6 3417 19
567.9 3838 22
568.5 15180 86
569.2 7237 41
573.2 22010 125
574.1 19560 111
689.1 2273 13
729.7 9011 51
730.8 13120 75
731.7 3915 22
735.0 7474 43
735.9 6241 36
891.2 3385 19
892.0 5542 32
893.1 12130 69
894.2 1934 11
897.0 2045 12
897.8 4266 24
899.0 3529 20
932.9 4172 24
933.9 5293 30
934.8 2165 12
937.6 6992 40
938.3 4208 24
939.0 12180 69
939.9 4194 24
1094.2 7370 42
1095.2 14220 81
1096.2 16230 92
1097.5 2060 12
1099.6 19230 109
1100.4 27970 159
1101.4 26080 148
1102.3 7540 43
1216.4 1880 11
1260.6 2567 15
1261.3 14930 85
1262.1 31270 178
1262.9 63860 364
1263.8 15710 89
1264.9 5816 33
1297.1 9330 53
1297.9 13640 78
1298.8 30030 171
1299.6 9805 56
1300.5 3335 19
1301.8 2658 15
1302.5 8206 47
1303.4 18150 103
1304.1 1766 10
1304.7 12760 73
1463.1 2717 15
1463.7 27910 159
1464.5 94660 539
1465.1 1811 10
1465.6 148300 844
1466.2 8816 50
1466.7 64640 368
1467.5 13280 76
1665.7 4641 26
1666.3 48920 278
1667.4 175500 999
1668.0 30190 172
1668.6 170900 973
1669.5 115500 657
1670.1 22940 131
1670.9 5274 30
//
