MassBank Record: FU000189



 GalGlcNAc2Man3GlcNAc2-II; LC-ESI-QQ; MS2; CE:35V; Amide 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000189
RECORD_TITLE: GalGlcNAc2Man3GlcNAc2-II; LC-ESI-QQ; MS2; CE:35V; 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$NAME: GalGlcNAc2Man3GlcNAc2-II CH$NAME: GlcNAc-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: C56H94N4O41 CH$EXACT_MASS: 1478.53935 CH$SMILES: C(OC(C2OCC(O3)C(O)C(OC(C6OC(C(NC(C)=O)8)OC(C(C8O)OC(C7O)OC(C(O)C(O)7)CO)CO)OC(C(C(O)6)O)CO)C(C3OC(C5O)C(CO)OC(C(NC(C)=O)5)OC(C4O)C(CO)OC(C4NC(C)=O)O)O)C(O)C(C(CO)O2)O)(C(NC(C)=O)1)OC(C(C(O)1)O)CO CH$IUPAC: InChI=1S/C56H94N4O41/c1-13(68)57-25-35(78)43(21(9-65)88-49(25)86)96-51-27(59-15(3)70)36(79)45(23(11-67)93-51)98-54-42(85)46(33(76)24(95-54)12-87-55-47(39(82)31(74)19(7-63)91-55)100-50-26(58-14(2)69)34(77)29(72)17(5-61)89-50)99-56-48(40(83)32(75)20(8-64)92-56)101-52-28(60-16(4)71)37(80)44(22(10-66)94-52)97-53-41(84)38(81)30(73)18(6-62)90-53/h17-56,61-67,72-86H,5-12H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48+,49-,50+,51+,52+,53+,54+,55+,56-/m1/s1 CH$LINK: CHEMSPIDER 24606130 CH$LINK: KEGG G00487 CH$LINK: INCHIKEY RFWGNJVPRPZQPR-YYFHGVSXSA-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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$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$CHROMATOGRAPHY: RETENTION_TIME 26.880 min AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C65H105N5O42 MS$FOCUSED_ION: DERIVATIVE_MASS 1627.62341 MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester) MS$FOCUSED_ION: PRECURSOR_M/Z 1629.00 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-02t9-5098535240-79e23146e03810e93c27 PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 365.0 1.449e4 831 365.9 1.742e4 999 366.5 8.830e2 51 370.5 1.404e3 81 371.4 1.712e3 98 526.8 1.529e3 88 527.6 5.352e3 307 528.3 9.340e2 54 529.3 7.130e2 41 573.4 1.480e3 85 574.1 3.195e3 183 688.9 1.379e3 79 689.6 2.433e3 140 690.5 1.130e3 65 691.2 7.640e2 44 730.0 8.840e2 51 730.7 2.627e3 151 731.4 8.670e2 50 734.9 9.760e2 56 735.7 2.529e3 145 736.5 2.202e3 126 891.5 9.200e2 53 892.2 3.161e3 181 893.2 5.457e3 313 897.2 5.425e3 311 898.0 2.091e3 120 898.9 2.063e3 118 1023.1 8.150e2 47 1037.5 6.980e2 40 1053.6 2.043e3 117 1054.7 1.928e3 111 1055.6 2.577e3 148 1058.0 8.180e2 47 1058.8 2.714e3 156 1059.8 8.045e3 461 1060.7 4.097e3 235 1061.7 1.469e3 84 1100.4 1.998e3 115 1101.5 2.265e3 130 1256.2 2.589e3 148 1257.2 5.471e3 314 1258.2 2.534e3 145 1259.1 1.524e3 87 1260.8 1.279e3 73 1261.5 8.193e3 470 1262.5 9.998e3 573 1263.4 6.408e3 367 1264.2 2.079e3 119 1378.6 8.080e2 46 1422.1 8.710e2 50 1423.1 6.888e3 395 1424.0 4.463e3 256 1424.6 1.463e3 84 1425.2 3.724e3 214 1425.9 4.452e3 255 1427.0 2.345e3 134 1428.7 8.580e2 49 1466.0 9.410e2 54 1531.8 7.280e2 42 1625.6 1.324e3 76 1626.7 2.797e3 160 1627.6 5.850e3 335 1628.6 6.561e3 376 1629.2 1.124e3 64 //