MassBank Record: FU000206



 Gal2GlcNAc2Man3GlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:30V; Amide 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000206
RECORD_TITLE: Gal2GlcNAc2Man3GlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:30V; Amide
DATE: 2016.01.19 (2009.08.19, 2011.05.06)
AUTHORS: Matsuura FFaculty of Life Science and Biotechnology, Fukuyama University, Ohta MFaculty of Life Science and Biotechnology, Fukuyama University, Kittaka MFaculty of Life Science and Biotechnology, Fukuyama University, 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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$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$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$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 1.177e3 29 365.1 2.942e3 72 366.1 7.340e3 179 368.5 5.830e2 14 527.4 1.207e3 29 573.9 4.790e2 12 674.1 1.475e3 36 719.0 5.630e2 14 851.6 1.123e3 27 876.5 4.360e2 11 891.2 7.090e2 17 893.6 6.140e2 15 896.1 4.150e2 10 898.2 6.260e2 15 1002.6 4.710e2 11 1043.8 1.124e3 27 1053.4 4.740e2 12 1054.2 1.511e3 37 1055.2 2.319e3 56 1058.9 1.278e3 31 1072.3 6.620e2 16 1200.3 5.330e2 13 1201.3 4.410e2 11 1203.9 8.130e2 20 1204.9 3.163e3 77 1205.5 4.670e2 11 1206.1 1.359e3 33 1206.8 5.350e2 13 1257.9 8.320e2 20 1262.7 6.740e2 16 1406.6 5.500e2 13 1407.7 1.783e3 43 1408.8 3.231e3 79 1409.9 1.521e3 37 1410.7 4.480e2 11 1417.8 1.024e3 25 1418.9 1.379e3 34 1419.7 2.893e3 70 1420.7 3.770e3 92 1421.4 5.480e2 13 1422.4 8.880e2 22 1423.9 5.540e2 13 1424.6 1.481e3 36 1425.4 1.074e3 26 1426.2 6.640e2 16 1524.4 5.810e2 14 1565.1 7.820e2 19 1565.9 8.700e2 21 1568.1 7.050e2 17 1568.7 5.005e3 122 1569.3 1.170e3 28 1569.9 1.844e4 449 1570.9 2.100e4 511 1571.5 1.613e3 39 1572.0 1.160e4 282 1572.7 1.604e3 39 1573.4 6.200e2 15 1574.3 6.140e2 15 1612.6 5.180e2 13 1699.3 6.660e2 16 1733.4 5.840e2 14 1772.5 4.420e2 11 1773.4 6.620e2 16 1775.5 4.890e2 12 1786.9 8.060e2 20 1788.5 4.460e2 11 1916.3 4.960e2 12 1922.5 4.110e2 10 1932.7 1.629e3 40 1933.4 9.944e3 242 1934.2 2.308e4 562 1935.0 3.148e4 766 1935.6 9.310e2 23 1936.1 4.103e4 999 1936.7 2.496e3 61 1937.2 1.815e4 442 1937.8 2.441e3 59 1938.6 4.813e3 117 //