ACCESSION: MSBNK-Fukuyama_Univ-FU000200
RECORD_TITLE: GalGlcNAc2Man3GlcNAcFucGlcNAc-I; 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$NAME: GalGlcNAc2Man3GlcNAcFucGlcNAc-I
CH$NAME: Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-6(GlcNAc-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(C(OC(O9)C(O)C(C(O)C(CO)9)O)1)OC(OC(C(OCC(C6O)OC(C(C6OC(C7OC(C(NC(C)=O)8)OC(CO)C(C(O)8)O)OC(CO)C(C(O)7)O)O)OC(C5CO)C(O)C(NC(C)=O)C(O5)OC(C(COC(C(O)4)OC(C(O)C4O)C)3)C(O)C(C(O3)O)NC(C)=O)2)C(C(C(CO)O2)O)O)C(NC(C)=O)C1O)O
CH$IUPAC: InChI=1S/C62H104N4O45/c1-14-31(77)41(87)45(91)58(97-14)95-13-26-50(38(84)27(54(94)98-26)63-15(2)73)106-56-29(65-17(4)75)39(85)49(24(11-72)103-56)108-60-47(93)51(109-62-53(44(90)35(81)22(9-70)102-62)111-55-28(64-16(3)74)37(83)32(78)19(6-67)99-55)36(82)25(105-60)12-96-61-52(43(89)34(80)21(8-69)101-61)110-57-30(66-18(5)76)40(86)48(23(10-71)104-57)107-59-46(92)42(88)33(79)20(7-68)100-59/h14,19-62,67-72,77-94H,6-13H2,1-5H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47-,48+,49+,50+,51-,52-,53-,54+,55-,56-,57-,58+,59-,60-,61-,62+/m0/s1
CH$LINK: CHEMSPIDER
24606134
CH$LINK: KEGG
G00400
CH$LINK: INCHIKEY
ATBRMGSBZUFAPJ-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$CHROMATOGRAPHY: RETENTION_TIME 29.368 min
AC$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: splash10-05fr-0020400900-e81b3e445c7efcb625c2
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
365.5 19610 245
366.3 8280 103
366.9 834.0 10
370.6 1695 21
491.3 867.0 11
516.3 6165 77
517.8 1330 17
526.9 855.0 11
527.6 2131 27
529.3 1216 15
573.6 1255 16
574.3 940.0 12
576.1 1070 13
688.2 822.0 10
688.7 1278 16
689.6 1822 23
708.0 1279 16
719.9 891.0 11
720.6 901.0 11
729.5 1082 13
736.3 1249 16
737.3 968.0 12
881.1 1154 14
891.6 5606 70
892.8 8214 102
893.5 3220 40
894.7 1232 15
896.9 1448 18
897.7 3360 42
911.4 1456 18
1038.0 1017 13
1039.0 1003 13
1043.8 1699 21
1044.9 1371 17
1055.0 2349 29
1059.8 1683 21
1072.0 1279 16
1072.8 986.0 12
1073.7 2346 29
1099.7 1471 18
1100.5 1807 23
1203.7 1223 15
1204.5 2475 31
1205.3 2432 30
1206.0 4432 55
1245.1 1656 21
1245.9 983.0 12
1246.8 2110 26
1247.8 2630 33
1255.8 5366 67
1256.8 10790 135
1257.8 14330 179
1258.6 8032 100
1259.1 1764 22
1259.9 1282 16
1261.0 1286 16
1262.2 2923 36
1263.1 3505 44
1368.0 979.0 12
1404.4 1837 23
1406.2 1552 19
1406.8 15360 192
1407.8 49980 624
1408.5 7600 95
1409.1 50260 627
1410.0 19740 246
1410.7 7630 95
1422.8 1035 13
1569.5 3745 47
1570.6 5428 68
1571.6 4448 55
1572.6 2285 29
1611.7 1662 21
1612.8 2229 28
1627.9 1427 18
1629.1 979.0 12
1756.0 895.0 11
1770.7 4242 53
1771.3 17810 222
1772.3 37180 464
1773.1 74350 928
1774.1 80080 999
1775.0 43990 549
1775.8 12760 159
1776.5 6149 77
//