ACCESSION: MSBNK-Fukuyama_Univ-FU000192
RECORD_TITLE: Gal2GlcNAc2Man3GlcNAc2; LC-ESI-QQ; MS2; CE:35V; 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, Asialo Fetuin
CH$NAME: Gal2GlcNAc2Man3GlcNAc2
CH$NAME: Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-6(Gal-beta-1-4GlcNAc-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: C62H104N4O46
CH$EXACT_MASS: 1640.59217
CH$SMILES: C(C(O2)C(C(O)C(C(OC(C9O)C(OC(C9O)CO)OC(C3O)C(O)C(COC(O8)C(C(O)C(O)C(CO)8)OC(C6NC(C)=O)OC(C(OC(C7O)OC(C(C7O)O)CO)C6O)CO)OC3OC(C5O)C(CO)OC(C5NC(C)=O)OC(C4CO)C(C(C(O)O4)NC(C)=O)O)2)NC(C)=O)OC(O1)C(C(C(O)C1CO)O)O)O
CH$IUPAC: InChI=1S/C62H104N4O46/c1-14(75)63-27-36(84)47(22(9-71)97-54(27)95)106-55-28(64-15(2)76)37(85)50(25(12-74)102-55)109-60-46(94)51(110-62-53(43(91)34(82)21(8-70)101-62)112-57-30(66-17(4)78)39(87)49(24(11-73)104-57)108-59-45(93)41(89)32(80)19(6-68)99-59)35(83)26(105-60)13-96-61-52(42(90)33(81)20(7-69)100-61)111-56-29(65-16(3)77)38(86)48(23(10-72)103-56)107-58-44(92)40(88)31(79)18(5-67)98-58/h18-62,67-74,79-95H,5-13H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-,50-,51+,52+,53+,54-,55+,56+,57+,58+,59+,60+,61+,62-/m1/s1
CH$LINK: CHEMSPIDER
24606131
CH$LINK: KEGG
G00274
CH$LINK: INCHIKEY
GRHWEVYJIHXESA-HBHDJDHDSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$MASS_SPECTROMETRY: SCANNING 40-2886 amu/sec (m/z = 20-2040)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 31.421 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C71H115N5O47
MS$FOCUSED_ION: DERIVATIVE_MASS 1789.67624
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1791.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01b9-3005910420-08260a366491abb24c35
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
364.9 852.0 33
365.6 26120 999
366.2 5717 219
367.2 1147 44
370.2 1397 53
371.0 3469 133
371.8 978.0 37
528.1 7389 283
573.7 4403 168
574.7 926.0 35
689.1 4047 155
689.8 1270 49
730.1 792.0 30
735.5 1975 76
736.5 1695 65
892.6 1817 69
896.4 824.0 32
897.0 4028 154
897.8 5126 196
898.4 1282 49
899.4 906.0 35
1052.7 1124 43
1053.5 2908 111
1054.6 2597 99
1055.7 1338 51
1057.8 1099 42
1058.5 939.0 36
1059.1 4727 181
1059.8 8600 329
1060.7 3366 129
1101.5 1176 45
1261.6 2211 85
1262.2 1189 45
1262.9 1581 60
1263.9 938.0 36
1417.8 950.0 36
1418.6 5063 194
1419.6 4343 166
1420.4 1966 75
1421.8 796.0 30
1422.6 4923 188
1423.6 14450 553
1424.2 3253 124
1424.8 15240 583
1425.7 8450 323
1426.5 1943 74
1786.6 1680 64
1787.6 5504 211
1788.5 8198 314
1789.3 4150 159
1790.0 6914 264
1791.0 3056 117
//
