MassBank Record: FU000207



 Gal2GlcNAc2Man3GlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:40V; Amide 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000207
RECORD_TITLE: Gal2GlcNAc2Man3GlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:40V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 V AC$MASS_SPECTROMETRY: DATAFORMAT Centroid AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$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$CHROMATOGRAPHY: RETENTION_TIME 34.882 min AC$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$SPLASH: splash10-01b9-3024391112-8e32848f0af50abafdb3 PK$NUM_PEAK: 74 PK$PEAK: m/z int. rel.int. 365.1 5.726e3 247 365.8 2.315e4 999 366.6 9.030e2 39 370.9 7.490e2 32 372.3 8.280e2 36 511.9 1.076e3 46 517.0 1.217e3 53 526.9 1.103e3 48 527.8 4.533e3 196 532.4 1.065e3 46 573.4 2.357e3 102 574.1 9.880e2 43 673.6 1.009e3 44 688.4 8.990e2 39 689.6 2.974e3 128 690.5 1.258e3 54 693.8 8.070e2 35 707.7 8.260e2 36 719.4 7.430e2 32 720.1 9.850e2 43 734.6 2.092e3 90 735.5 1.194e3 52 881.2 8.270e2 36 882.9 1.183e3 51 891.5 9.470e2 41 892.2 1.492e3 64 892.9 2.040e3 88 896.6 9.190e2 40 897.9 1.273e3 55 998.5 1.022e3 44 1014.4 1.148e3 50 1038.4 1.832e3 79 1042.8 3.306e3 143 1043.9 3.560e3 154 1044.9 2.214e3 96 1052.6 1.133e3 49 1053.5 1.771e3 76 1054.4 3.131e3 135 1055.4 3.002e3 130 1058.8 8.700e2 38 1059.9 1.783e3 77 1204.6 3.547e3 153 1205.7 6.910e3 298 1206.4 2.099e3 91 1207.3 1.932e3 83 1367.8 1.216e3 52 1407.7 1.664e3 72 1408.6 3.524e3 152 1410.1 1.746e3 75 1417.9 7.920e2 34 1418.5 1.643e3 71 1419.3 3.443e3 149 1420.6 3.049e3 132 1421.3 1.295e3 56 1422.6 7.020e2 30 1424.1 1.969e3 85 1425.0 3.425e3 148 1426.1 7.510e2 32 1568.4 4.256e3 184 1569.0 1.144e3 49 1569.7 1.301e4 561 1570.5 1.029e4 444 1571.3 1.289e4 556 1572.3 3.698e3 160 1573.0 9.110e2 39 1591.2 9.930e2 43 1772.4 1.136e3 49 1788.7 1.009e3 44 1933.3 1.275e3 55 1933.9 3.314e3 143 1934.9 4.771e3 206 1935.8 1.665e3 72 1936.6 3.819e3 165 1937.4 7.580e2 33 //