ACCESSION: MSBNK-Fukuyama_Univ-FU000225
RECORD_TITLE: GlcNAc2Man2GlcNAcManGlcNAc2; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 898 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 24.612 min
AC$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: splash10-00xr-3145291211-fe7d98f3a5a4bb9b3cab
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
365.1 14180 114
365.8 51930 417
366.4 6064 49
370.0 10790 87
370.7 69660 559
371.5 7170 58
383.7 7572 61
527.0 10630 85
527.7 24810 199
546.0 4956 40
568.2 47550 382
569.1 38430 308
573.0 36430 292
573.7 124500 999
574.4 29240 235
575.1 8624 69
688.8 4998 40
689.8 10600 85
729.7 20770 167
730.6 33370 268
731.5 14980 120
734.9 8303 67
736.0 26700 214
891.4 6722 54
892.2 19270 155
893.2 14440 116
894.1 4629 37
897.2 8534 68
898.2 5514 44
932.5 4466 36
933.6 9321 75
935.2 5132 41
937.7 9980 80
938.9 22310 179
1060.1 5451 44
1093.9 5562 45
1094.8 23770 191
1095.8 29740 239
1096.5 9988 80
1099.1 7263 58
1099.9 30760 247
1100.9 31730 255
1101.9 15000 120
1260.8 5907 47
1261.5 22930 184
1262.5 50340 404
1263.3 30100 242
1264.2 10050 81
1296.8 6693 54
1297.7 17610 141
1298.9 17560 141
1299.8 7613 61
1302.9 5696 46
1303.9 13960 112
1463.9 11620 93
1464.8 41490 333
1465.5 13450 108
1466.3 31310 251
1467.2 7529 60
1666.9 7689 62
1667.9 12970 104
1669.0 13760 110
1669.8 4369 35
//
