ACCESSION: MSBNK-Fukuyama_Univ-FU000224
RECORD_TITLE: GlcNAc2Man2GlcNAcManGlcNAc2; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 24.620 min
AC$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: splash10-02t9-3374976211-677cfa46cc0755abb166
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
325.1 4021 52
365.6 28250 364
366.3 4536 59
370.4 21900 282
371.5 10380 134
527.3 7401 95
528.1 7436 96
546.2 4170 54
567.9 16050 207
568.8 38000 490
569.4 7101 92
572.9 30460 393
573.8 66880 863
574.5 11910 154
575.4 2830 36
689.7 7758 100
729.6 5589 72
730.6 26000 335
731.4 9691 125
734.8 3770 49
735.7 14680 189
736.4 5268 68
891.5 9486 122
892.7 17060 220
893.5 5918 76
896.5 3261 42
897.4 8909 115
898.3 3612 47
932.7 3405 44
933.5 5178 67
934.6 3670 47
937.4 3006 39
938.2 14750 190
939.1 14590 188
940.0 5497 71
1059.2 3491 45
1094.2 5071 65
1094.9 9429 122
1095.6 23150 299
1096.5 11780 152
1098.9 3318 43
1099.6 23730 306
1100.1 2627 34
1100.7 51130 659
1101.5 14060 181
1102.3 8473 109
1216.8 2343 30
1260.6 6341 82
1261.3 21880 282
1262.3 52090 672
1263.3 35300 455
1264.1 13470 174
1296.4 2390 31
1297.0 5633 73
1297.7 19780 255
1298.5 18460 238
1299.4 20880 269
1300.2 4183 54
1302.1 5036 65
1302.8 15000 193
1303.8 16720 216
1304.6 6185 80
1463.3 7665 99
1464.0 41630 537
1464.8 60870 785
1465.8 77460 999
1466.9 34570 446
1467.6 5081 66
1665.7 3498 45
1666.4 17050 220
1667.2 26860 346
1668.1 56820 733
1668.9 25410 328
1669.7 20280 262
1670.3 4137 53
//
