ACCESSION: MSBNK-Fukuyama_Univ-FU000227
RECORD_TITLE: GalGlcNAc2Man2GlcNAcManGlcNAc2-I; 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$NAME: GalGlcNAc2Man2GlcNAcManGlcNAc2-I
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 28.740 min
AC$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: splash10-0159-1123920060-2310b6e706572dd629a9
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
324.6 3103 26
365.0 15200 125
365.7 55470 456
366.5 14430 119
367.3 8883 73
370.4 14830 122
371.1 6363 52
371.9 8641 71
383.3 3816 31
527.1 3384 28
528.0 12640 104
529.2 3388 28
568.2 9798 81
569.2 17310 142
570.1 3139 26
573.0 22690 187
574.0 42990 353
575.1 9502 78
575.9 2539 21
689.5 4423 36
729.7 4833 40
730.5 10500 86
731.2 16030 132
732.4 3619 30
735.8 8913 73
737.0 3225 27
892.0 3993 33
892.9 13560 111
893.8 5744 47
894.8 2609 21
896.8 4078 34
898.4 3690 30
933.1 4143 34
934.2 6368 52
938.2 9826 81
939.2 13070 107
940.0 7540 62
1055.8 4097 34
1059.5 2845 23
1060.2 6316 52
1061.1 3801 31
1094.3 3205 26
1095.3 11130 92
1096.0 18250 150
1096.9 9250 76
1097.7 4930 41
1099.5 7221 59
1100.3 14620 120
1101.2 37920 312
1101.8 2820 23
1102.5 17540 144
1257.2 3247 27
1258.1 2558 21
1258.6 4365 36
1260.9 4048 33
1261.7 26270 216
1262.9 42010 345
1263.7 39260 323
1264.5 11320 93
1265.5 4995 41
1302.5 4059 33
1303.6 5530 45
1304.4 6909 57
1459.1 7500 62
1459.9 7440 61
1460.7 17330 142
1461.5 14500 119
1462.3 7359 61
1463.5 22780 187
1464.6 49910 410
1465.5 83510 687
1466.3 121500 999
1467.1 63800 525
1468.0 28460 234
1468.8 5500 45
1627.4 7032 58
1628.3 14600 120
1629.3 5833 48
1828.4 6304 52
1829.3 56060 461
1830.1 30460 250
1830.8 56750 467
1831.7 106900 879
1832.6 30400 250
//