ACCESSION: MSBNK-Fukuyama_Univ-FU000206
RECORD_TITLE: Gal2GlcNAc2Man3GlcNAcFucGlcNAc; 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$NAME: Gal2GlcNAc2Man3GlcNAcFucGlcNAc
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 34.873 min
AC$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: splash10-000i-0000140009-2e2d167d72931dad8a34
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
333.4 1177 29
365.1 2942 72
366.1 7340 179
368.5 583.0 14
527.4 1207 29
573.9 479.0 12
674.1 1475 36
719.0 563.0 14
851.6 1123 27
876.5 436.0 11
891.2 709.0 17
893.6 614.0 15
896.1 415.0 10
898.2 626.0 15
1002.6 471.0 11
1043.8 1124 27
1053.4 474.0 12
1054.2 1511 37
1055.2 2319 56
1058.9 1278 31
1072.3 662.0 16
1200.3 533.0 13
1201.3 441.0 11
1203.9 813.0 20
1204.9 3163 77
1205.5 467.0 11
1206.1 1359 33
1206.8 535.0 13
1257.9 832.0 20
1262.7 674.0 16
1406.6 550.0 13
1407.7 1783 43
1408.8 3231 79
1409.9 1521 37
1410.7 448.0 11
1417.8 1024 25
1418.9 1379 34
1419.7 2893 70
1420.7 3770 92
1421.4 548.0 13
1422.4 888.0 22
1423.9 554.0 13
1424.6 1481 36
1425.4 1074 26
1426.2 664.0 16
1524.4 581.0 14
1565.1 782.0 19
1565.9 870.0 21
1568.1 705.0 17
1568.7 5005 122
1569.3 1170 28
1569.9 18440 449
1570.9 21000 511
1571.5 1613 39
1572.0 11600 282
1572.7 1604 39
1573.4 620.0 15
1574.3 614.0 15
1612.6 518.0 13
1699.3 666.0 16
1733.4 584.0 14
1772.5 442.0 11
1773.4 662.0 16
1775.5 489.0 12
1786.9 806.0 20
1788.5 446.0 11
1916.3 496.0 12
1922.5 411.0 10
1932.7 1629 40
1933.4 9944 242
1934.2 23080 562
1935.0 31480 766
1935.6 931.0 23
1936.1 41030 999
1936.7 2496 61
1937.2 18150 442
1937.8 2441 59
1938.6 4813 117
//
