ACCESSION: MSBNK-Fukuyama_Univ-FU000204
RECORD_TITLE: GalGlcNAc2Man3GlcNAcFucGlcNAc-II; LC-ESI-QQ; MS2; CE:40V; Amide
DATE: 2016.01.19 (Created 2009.08.19, modified 2011.05.06)
AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
LICENSE: CC BY-SA
COMMENT: [Chemical] Source; human IgG
CH$NAME: GalGlcNAc2Man3GlcNAcFucGlcNAc-II
CH$NAME: GlcNAc-beta-1-2Man-alpha-1-6(Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4(Fuc-alpha-1-6)GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C62H104N4O45
CH$EXACT_MASS: 1624.59726
CH$SMILES: C(C(CO)3)(C(O)C(C(OC(C(O)4)C(O)C(COC(C8OC(O9)C(NC(C)=O)C(O)C(O)C9CO)OC(CO)C(O)C8O)OC4OC(C(CO)7)C(O)C(C(O7)OC(C(COC(O6)C(O)C(C(C(C)6)O)O)5)C(C(NC(C)=O)C(O)O5)O)NC(C)=O)O3)OC(C(NC(C)=O)2)OC(C(C2O)OC(O1)C(C(C(O)C1CO)O)O)CO)O
CH$IUPAC: InChI=1S/C62H104N4O45/c1-14-31(77)41(87)45(91)58(97-14)95-13-26-50(38(84)27(54(94)98-26)63-15(2)73)106-56-29(65-17(4)75)39(85)49(24(11-72)103-56)108-60-47(93)51(36(82)25(105-60)12-96-61-52(43(89)34(80)21(8-69)101-61)110-55-28(64-16(3)74)37(83)32(78)19(6-67)99-55)109-62-53(44(90)35(81)22(9-70)102-62)111-57-30(66-18(5)76)40(86)48(23(10-71)104-57)107-59-46(92)42(88)33(79)20(7-68)100-59/h14,19-62,67-72,77-94H,6-13H2,1-5H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47-,48+,49+,50+,51-,52-,53-,54+,55-,56-,57-,58+,59-,60-,61-,62+/m0/s1
CH$LINK: CHEMSPIDER
24606135
CH$LINK: KEGG
G00414
CH$LINK: INCHIKEY
NLSKTRPDDPYIMQ-UNNYNMINSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 29.713 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.08 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C71H115N5O46
MS$FOCUSED_ION: DERIVATIVE_MASS 1773.68132
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1774.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-066r-3079651340-4ca96e296535ff284b4c
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
312.6 897.0 24
324.7 1678 46
365.1 12410 339
365.8 36610 999
366.6 14100 385
367.4 1275 35
370.5 2769 76
371.3 3082 84
477.9 785.0 21
510.9 894.0 24
512.2 1342 37
516.7 971.0 26
517.4 4152 113
526.5 1558 43
527.5 7573 207
528.5 2385 65
529.4 1054 29
572.8 837.0 23
573.8 5551 151
574.6 1582 43
575.4 1501 41
671.8 760.0 21
688.7 3142 86
689.4 1682 46
690.1 1683 46
718.5 1717 47
719.3 1632 45
730.0 2030 55
730.8 3347 91
731.5 1052 29
736.2 2233 61
835.4 2297 63
881.5 1364 37
891.1 1884 51
891.8 5261 144
892.6 13850 378
893.2 1713 47
893.8 3748 102
894.6 878.0 24
896.4 1386 38
897.5 2818 77
898.1 1517 41
899.0 2042 56
1014.0 807.0 22
1037.8 1762 48
1038.5 753.0 21
1039.2 1868 51
1039.9 1028 28
1042.6 1272 35
1043.5 8402 229
1044.2 1329 36
1053.8 4009 109
1055.3 2691 73
1058.5 2565 70
1059.7 2971 81
1061.4 1938 53
1072.9 871.0 24
1100.6 885.0 24
1101.4 1550 42
1114.4 853.0 23
1200.1 851.0 23
1203.6 2124 58
1204.9 4368 119
1205.6 6522 178
1206.3 1302 36
1207.0 2172 59
1245.8 1240 34
1246.6 1262 34
1247.6 4180 114
1248.3 879.0 24
1256.1 6372 174
1256.7 866.0 24
1257.2 11460 313
1258.2 9960 272
1259.0 1880 51
1260.9 2720 74
1262.1 2830 77
1263.2 2546 69
1264.0 974.0 27
1406.8 5301 145
1407.6 4785 131
1408.3 17500 478
1409.1 14000 382
1409.8 1249 34
1410.5 5091 139
1425.2 1029 28
1425.9 752.0 21
1552.4 755.0 21
1568.6 1102 30
1569.3 2352 64
1570.2 1379 38
1570.9 5256 143
1572.2 3816 104
1627.8 971.0 26
1771.9 2843 78
1773.5 3223 88
1774.3 5448 149
1775.3 2413 66
1776.7 802.0 22
1779.9 1829 50
//