ACCESSION: MSBNK-Fukuyama_Univ-FU000201
RECORD_TITLE: GalGlcNAc2Man3GlcNAcFucGlcNAc-I; 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$NAME: GalGlcNAc2Man3GlcNAcFucGlcNAc-I
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 29.359 min
AC$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-2059631430-2f1631f5c2fd163242c1
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
365.1 20860 232
365.8 89760 999
366.4 9914 110
367.3 4967 55
370.9 9501 106
371.6 3996 44
511.9 2756 31
515.8 1978 22
516.8 5338 59
527.2 9258 103
527.9 15070 168
528.6 2062 23
573.1 8256 92
573.9 6922 77
689.0 4780 53
690.0 6709 75
690.9 2485 28
718.5 2878 32
720.3 2410 27
729.6 4297 48
730.4 4277 48
731.1 6453 72
735.3 3634 40
736.1 3187 35
891.6 17870 199
892.7 15040 167
893.6 8378 93
894.5 1879 21
896.7 3081 34
898.3 5395 60
911.2 1944 22
1038.5 3365 37
1043.1 5213 58
1044.4 7912 88
1053.1 1821 20
1054.0 2236 25
1055.4 3118 35
1059.6 3527 39
1060.5 3884 43
1100.4 4173 46
1204.2 2362 26
1205.1 4767 53
1206.1 6586 73
1207.2 2636 29
1245.6 3247 36
1246.6 5706 64
1247.8 4028 45
1255.9 5307 59
1256.6 6317 70
1257.4 17970 200
1258.3 12450 139
1259.3 4838 54
1260.2 2831 32
1261.9 3317 37
1262.6 5879 65
1263.3 2153 24
1406.5 2883 32
1407.1 8194 91
1408.0 29970 334
1408.8 27920 311
1409.7 18410 205
1410.6 6538 73
1569.1 2675 30
1570.5 4140 46
1611.7 1974 22
1771.2 2346 26
1772.2 4287 48
1773.0 11110 124
1774.1 8199 91
1774.8 2996 33
1775.4 6246 70
//