MassBank Record: FU000188



 GalGlcNAc2Man3GlcNAc2-II; LC-ESI-QQ; MS2; CE:30V; Amide 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000188
RECORD_TITLE: GalGlcNAc2Man3GlcNAc2-II; 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$NAME: GalGlcNAc2Man3GlcNAc2-II CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V AC$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$CHROMATOGRAPHY: RETENTION_TIME 27.023 min AC$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$SPLASH: splash10-004i-2062419020-ce14f0be9d5843fd72a6 PK$NUM_PEAK: 62 PK$PEAK: m/z int. rel.int. 364.7 5.260e2 30 365.2 4.071e3 234 366.0 7.546e3 433 367.0 1.549e3 89 370.9 1.626e3 93 372.0 9.050e2 52 511.0 7.880e2 45 527.7 2.285e3 131 546.2 6.870e2 39 573.6 3.288e3 189 574.9 8.210e2 47 689.2 1.707e3 98 689.9 5.250e2 30 729.8 2.109e3 121 730.8 5.600e2 32 735.5 9.820e2 56 736.7 8.850e2 51 891.3 1.052e3 60 893.1 3.057e3 176 896.7 3.472e3 199 897.3 9.890e2 57 898.0 7.598e3 436 899.0 1.903e3 109 1053.2 2.876e3 165 1054.3 5.690e2 33 1055.3 1.811e3 104 1058.3 1.418e3 81 1059.0 3.321e3 191 1059.7 1.935e3 111 1060.5 4.197e3 241 1094.5 5.780e2 33 1098.9 7.200e2 41 1100.7 2.628e3 151 1101.4 8.430e2 48 1102.2 9.590e2 55 1221.0 6.110e2 35 1222.3 9.230e2 53 1255.9 1.033e3 59 1256.7 1.163e3 67 1257.4 4.594e3 264 1258.3 3.050e3 175 1259.1 7.710e2 44 1261.0 4.423e3 254 1262.0 6.121e3 351 1262.9 1.277e4 733 1263.6 2.060e3 118 1264.3 6.042e3 347 1264.8 6.320e2 36 1397.4 8.800e2 51 1422.4 1.949e3 112 1423.6 9.123e3 524 1424.6 7.253e3 416 1425.5 6.957e3 399 1426.3 2.164e3 124 1464.6 7.820e2 45 1466.7 5.490e2 32 1624.9 6.920e2 40 1625.6 1.086e3 62 1626.2 1.109e4 637 1627.0 1.740e4 999 1628.1 1.640e4 942 1629.4 8.210e3 471 //