MassBank Record: FU000201



 GalGlcNAc2Man3GlcNAcFucGlcNAc-I; LC-ESI-QQ; MS2; CE:40V; Amide 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000201
RECORD_TITLE: GalGlcNAc2Man3GlcNAcFucGlcNAc-I; 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$NAME: GalGlcNAc2Man3GlcNAcFucGlcNAc-I CH$NAME: Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-6(GlcNAc-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: C62H104N4O45 CH$EXACT_MASS: 1624.59726 CH$SMILES: C(C(C(OC(O9)C(O)C(C(O)C(CO)9)O)1)OC(OC(C(OCC(C6O)OC(C(C6OC(C7OC(C(NC(C)=O)8)OC(CO)C(C(O)8)O)OC(CO)C(C(O)7)O)O)OC(C5CO)C(O)C(NC(C)=O)C(O5)OC(C(COC(C(O)4)OC(C(O)C4O)C)3)C(O)C(C(O3)O)NC(C)=O)2)C(C(C(CO)O2)O)O)C(NC(C)=O)C1O)O CH$IUPAC: InChI=1S/C62H104N4O45/c1-14-31(77)41(87)45(91)58(97-14)95-13-26-50(38(84)27(54(94)98-26)63-15(2)73)106-56-29(65-17(4)75)39(85)49(24(11-72)103-56)108-60-47(93)51(109-62-53(44(90)35(81)22(9-70)102-62)111-55-28(64-16(3)74)37(83)32(78)19(6-67)99-55)36(82)25(105-60)12-96-61-52(43(89)34(80)21(8-69)101-61)110-57-30(66-18(5)76)40(86)48(23(10-71)104-57)107-59-46(92)42(88)33(79)20(7-68)100-59/h14,19-62,67-72,77-94H,6-13H2,1-5H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47-,48+,49+,50+,51-,52-,53-,54+,55-,56-,57-,58+,59-,60-,61-,62+/m0/s1 CH$LINK: CHEMSPIDER 24606134 CH$LINK: KEGG G00400 CH$LINK: INCHIKEY ATBRMGSBZUFAPJ-UNNYNMINSA-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$CHROMATOGRAPHY: RETENTION_TIME 29.359 min AC$CHROMATOGRAPHY: SAMPLING_CONE 23.08 V AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C71H115N5O46 MS$FOCUSED_ION: DERIVATIVE_MASS 1773.68132 MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester) MS$FOCUSED_ION: PRECURSOR_M/Z 1774.00 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-066r-2059631430-2f1631f5c2fd163242c1 PK$NUM_PEAK: 71 PK$PEAK: m/z int. rel.int. 365.1 2.086e4 232 365.8 8.976e4 999 366.4 9.914e3 110 367.3 4.967e3 55 370.9 9.501e3 106 371.6 3.996e3 44 511.9 2.756e3 31 515.8 1.978e3 22 516.8 5.338e3 59 527.2 9.258e3 103 527.9 1.507e4 168 528.6 2.062e3 23 573.1 8.256e3 92 573.9 6.922e3 77 689.0 4.780e3 53 690.0 6.709e3 75 690.9 2.485e3 28 718.5 2.878e3 32 720.3 2.410e3 27 729.6 4.297e3 48 730.4 4.277e3 48 731.1 6.453e3 72 735.3 3.634e3 40 736.1 3.187e3 35 891.6 1.787e4 199 892.7 1.504e4 167 893.6 8.378e3 93 894.5 1.879e3 21 896.7 3.081e3 34 898.3 5.395e3 60 911.2 1.944e3 22 1038.5 3.365e3 37 1043.1 5.213e3 58 1044.4 7.912e3 88 1053.1 1.821e3 20 1054.0 2.236e3 25 1055.4 3.118e3 35 1059.6 3.527e3 39 1060.5 3.884e3 43 1100.4 4.173e3 46 1204.2 2.362e3 26 1205.1 4.767e3 53 1206.1 6.586e3 73 1207.2 2.636e3 29 1245.6 3.247e3 36 1246.6 5.706e3 64 1247.8 4.028e3 45 1255.9 5.307e3 59 1256.6 6.317e3 70 1257.4 1.797e4 200 1258.3 1.245e4 139 1259.3 4.838e3 54 1260.2 2.831e3 32 1261.9 3.317e3 37 1262.6 5.879e3 65 1263.3 2.153e3 24 1406.5 2.883e3 32 1407.1 8.194e3 91 1408.0 2.997e4 334 1408.8 2.792e4 311 1409.7 1.841e4 205 1410.6 6.538e3 73 1569.1 2.675e3 30 1570.5 4.140e3 46 1611.7 1.974e3 22 1771.2 2.346e3 26 1772.2 4.287e3 48 1773.0 1.111e4 124 1774.1 8.199e3 91 1774.8 2.996e3 33 1775.4 6.246e3 70 //