ACCESSION: MSBNK-Fukuyama_Univ-FU000203
RECORD_TITLE: GalGlcNAc2Man3GlcNAcFucGlcNAc-II; LC-ESI-QQ; MS2; CE:30V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 30.000 min
AC$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: splash10-00di-0021420900-e014057e2336ae4a4f61
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
365.2 8390 245
366.0 5155 150
367.3 2766 81
370.9 754.0 22
517.1 1821 53
527.8 819.0 24
573.6 1778 52
574.4 1182 35
678.2 1364 40
689.3 2404 70
689.9 720.0 21
719.3 952.0 28
720.2 707.0 21
730.1 2357 69
730.7 902.0 26
851.6 805.0 24
891.1 746.0 22
891.8 1286 38
892.6 3046 89
893.4 1530 45
894.0 1991 58
896.2 1123 33
897.7 1396 41
1001.7 818.0 24
1042.8 2333 68
1043.9 2631 77
1045.0 1037 30
1053.6 1310 38
1060.0 1123 33
1060.9 711.0 21
1072.9 1152 34
1083.5 1377 40
1096.2 749.0 22
1100.6 1349 39
1203.6 1481 43
1204.4 1351 39
1205.2 2866 84
1206.2 6070 177
1207.2 1741 51
1245.8 1754 51
1246.7 1155 34
1256.3 4933 144
1257.5 7667 224
1258.3 3494 102
1264.5 1370 40
1402.8 733.0 21
1404.2 1469 43
1405.9 1323 39
1406.6 771.0 23
1407.1 11530 337
1408.0 11710 342
1408.6 5278 154
1409.2 17730 518
1410.2 5235 153
1411.1 1438 42
1425.4 1423 42
1568.2 1184 35
1568.9 916.0 27
1569.4 8558 250
1570.1 5235 153
1571.0 8559 250
1572.0 7569 221
1572.6 1039 30
1612.2 926.0 27
1627.8 950.0 28
1631.2 1104 32
1771.0 1098 32
1771.6 13360 390
1772.4 22360 653
1773.2 22210 648
1774.0 34220 999
1775.1 27910 815
1775.7 2724 80
1776.3 1254 37
//
