ACCESSION: MSBNK-Fukuyama_Univ-FU000207
RECORD_TITLE: Gal2GlcNAc2Man3GlcNAcFucGlcNAc; 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$NAME: Gal2GlcNAc2Man3GlcNAcFucGlcNAc
CH$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-1-4(Fuc-alpha-1-6)GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C68H114N4O50
CH$EXACT_MASS: 1786.65008
CH$SMILES: OCC(C(O)1)OC(OCC(O4)C(O)C(OC(C8OC(O9)C(NC(C)=O)C(C(OC(O%10)C(O)C(O)C(O)C(CO)%10)C9CO)O)OC(C(C8O)O)CO)C(C4OC(C(CO)5)C(O)C(NC(C)=O)C(OC(C6COC(O7)C(C(C(C(C)7)O)O)O)C(C(C(O6)O)NC(C)=O)O)O5)O)C(OC(O3)C(NC(C)=O)C(O)C(C(CO)3)OC(C2O)OC(C(C2O)O)CO)C1O
CH$IUPAC: InChI=1S/C68H114N4O50/c1-15-33(84)43(94)48(99)63(106-15)104-14-28-55(39(90)29(59(103)107-28)69-16(2)80)116-60-30(70-17(3)81)40(91)54(26(12-79)112-60)119-66-51(102)56(120-68-58(47(98)37(88)23(9-76)111-68)122-62-32(72-19(5)83)42(93)53(25(11-78)114-62)118-65-50(101)45(96)35(86)21(7-74)109-65)38(89)27(115-66)13-105-67-57(46(97)36(87)22(8-75)110-67)121-61-31(71-18(4)82)41(92)52(24(10-77)113-61)117-64-49(100)44(95)34(85)20(6-73)108-64/h15,20-68,73-79,84-103H,6-14H2,1-5H3,(H,69,80)(H,70,81)(H,71,82)(H,72,83)/t15-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-,49+,50+,51-,52+,53+,54+,55+,56-,57-,58-,59+,60-,61-,62-,63+,64-,65-,66-,67-,68+/m0/s1
CH$LINK: CHEMSPIDER
24606136
CH$LINK: KEGG
G00260
CH$LINK: INCHIKEY
WWOGFSBVRNWZBV-KVMLNOKXSA-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$CHROMATOGRAPHY: RETENTION_TIME 34.882 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.08 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C77H125N5O51
MS$FOCUSED_ION: DERIVATIVE_MASS 1935.73414
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1936.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01b9-3024391112-8e32848f0af50abafdb3
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
365.1 5726 247
365.8 23150 999
366.6 903.0 39
370.9 749.0 32
372.3 828.0 36
511.9 1076 46
517.0 1217 53
526.9 1103 48
527.8 4533 196
532.4 1065 46
573.4 2357 102
574.1 988.0 43
673.6 1009 44
688.4 899.0 39
689.6 2974 128
690.5 1258 54
693.8 807.0 35
707.7 826.0 36
719.4 743.0 32
720.1 985.0 43
734.6 2092 90
735.5 1194 52
881.2 827.0 36
882.9 1183 51
891.5 947.0 41
892.2 1492 64
892.9 2040 88
896.6 919.0 40
897.9 1273 55
998.5 1022 44
1014.4 1148 50
1038.4 1832 79
1042.8 3306 143
1043.9 3560 154
1044.9 2214 96
1052.6 1133 49
1053.5 1771 76
1054.4 3131 135
1055.4 3002 130
1058.8 870.0 38
1059.9 1783 77
1204.6 3547 153
1205.7 6910 298
1206.4 2099 91
1207.3 1932 83
1367.8 1216 52
1407.7 1664 72
1408.6 3524 152
1410.1 1746 75
1417.9 792.0 34
1418.5 1643 71
1419.3 3443 149
1420.6 3049 132
1421.3 1295 56
1422.6 702.0 30
1424.1 1969 85
1425.0 3425 148
1426.1 751.0 32
1568.4 4256 184
1569.0 1144 49
1569.7 13010 561
1570.5 10290 444
1571.3 12890 556
1572.3 3698 160
1573.0 911.0 39
1591.2 993.0 43
1772.4 1136 49
1788.7 1009 44
1933.3 1275 55
1933.9 3314 143
1934.9 4771 206
1935.8 1665 72
1936.6 3819 165
1937.4 758.0 33
//
