ACCESSION: MSBNK-Fukuyama_Univ-FU000228
RECORD_TITLE: GalGlcNAc2Man2GlcNAcManGlcNAc2-I; 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$NAME: GalGlcNAc2Man2GlcNAcManGlcNAc2-I
CH$NAME: Gal-beta-1-4GlcNAc-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: C64H107N5O46
CH$EXACT_MASS: 1681.61872
CH$SMILES: C(OC(C9NC(C)=O)OC(C(C9O)O)CO)(C6OC(O8)C(C(O)C(C8CO)O)OC(C7NC(C)=O)OC(C(C(O)7)O)CO)C(OC(C6O)OC(C4O)C(CO)OC(OC(C5CO)C(O)C(C(O)O5)NC(C)=O)C4NC(C)=O)COC(O1)C(OC(O3)C(C(O)C(C(CO)3)OC(C(O)2)OC(C(C2O)O)CO)NC(C)=O)C(O)C(C1CO)O
CH$IUPAC: InChI=1S/C64H107N5O46/c1-15(78)65-29-41(90)49(25(11-75)100-56(29)98)109-59-32(68-18(4)81)42(91)51(27(13-77)106-59)111-62-48(97)53(113-64-55(46(95)38(87)24(10-74)105-64)115-58-31(67-17(3)80)40(89)35(84)21(7-71)102-58)52(112-57-30(66-16(2)79)39(88)34(83)20(6-70)101-57)28(108-62)14-99-63-54(45(94)37(86)23(9-73)104-63)114-60-33(69-19(5)82)43(92)50(26(12-76)107-60)110-61-47(96)44(93)36(85)22(8-72)103-61/h20-64,70-77,83-98H,6-14H2,1-5H3,(H,65,78)(H,66,79)(H,67,80)(H,68,81)(H,69,82)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49-,50-,51-,52-,53-,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64-/m1/s1
CH$LINK: CHEMSPIDER
24606143
CH$LINK: KEGG
G00661
CH$LINK: INCHIKEY
NJMHOTZUOLYJOC-ZZBLBEGESA-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$CHROMATOGRAPHY: RETENTION_TIME 28.875 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C73H118N6O47
MS$FOCUSED_ION: DERIVATIVE_MASS 1830.70279
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1833.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-2238960240-78fd1e8a7afb72b7e9f2
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
325.0 2627 20
365.1 39810 304
366.0 130800 999
367.1 21600 165
367.7 5295 40
370.5 28320 216
371.2 20760 159
372.2 5985 46
383.8 4171 32
527.1 3899 30
527.7 13970 107
528.6 6064 46
529.4 2845 22
545.9 3216 25
551.0 3633 28
567.8 5152 39
568.6 36110 276
569.3 15490 118
570.5 3162 24
573.2 34910 267
574.0 69720 532
574.9 22010 168
575.8 5271 40
576.7 2728 21
688.7 3180 24
689.5 5770 44
690.7 5342 41
730.0 11050 84
730.9 23430 179
732.0 18030 138
735.4 5521 42
736.1 19560 149
737.1 6835 52
892.0 7296 56
892.8 26770 204
893.6 10200 78
894.6 5952 45
897.1 3591 27
898.1 6706 51
899.2 4200 32
935.0 3169 24
938.5 13550 103
939.4 6980 53
940.2 7207 55
1055.2 5144 39
1060.6 4742 36
1094.9 15670 120
1096.0 24820 190
1097.1 9999 76
1097.8 4315 33
1099.3 3569 27
1100.2 19390 148
1101.0 28340 216
1101.6 8935 68
1102.3 21160 162
1103.3 2677 20
1257.8 4404 34
1258.9 4020 31
1260.8 3918 30
1261.7 13750 105
1262.6 37600 287
1263.7 49880 381
1264.6 14440 110
1304.2 5659 43
1305.1 8425 64
1458.5 2885 22
1459.7 10560 81
1460.4 8692 66
1461.1 19920 152
1462.0 20530 157
1462.9 9316 71
1463.8 6030 46
1464.5 31650 242
1465.4 66520 508
1466.2 36610 280
1466.9 60290 460
1467.9 26020 199
1627.7 7948 61
1629.1 5038 38
1828.8 7553 58
1829.6 21940 168
1830.7 26310 201
1831.9 18370 140
1832.6 9768 75
1833.5 4766 36
//
