MassBank Record: FU000186



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

ACCESSION: FU000186
RECORD_TITLE: GalGlcNAc2Man3GlcNAc2-I; 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$NAME: GalGlcNAc2Man3GlcNAc2-I CH$NAME: Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-6(GlcNAc-beta-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4GlcNAc CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type CH$FORMULA: C56H94N4O41 CH$EXACT_MASS: 1478.53935 CH$SMILES: C(C1NC(C)=O)(C(OC(C(NC(C)=O)8)OC(C(C(O)8)OC(O4)C(C(C(O)C(COC(O5)C(OC(O7)C(NC(C)=O)C(C(C7CO)OC(C6O)OC(C(C6O)O)CO)O)C(C(C(CO)5)O)O)4)OC(C2OC(O3)C(NC(C)=O)C(C(O)C(CO)3)O)OC(CO)C(C(O)2)O)O)CO)C(CO)OC1O)O CH$IUPAC: InChI=1S/C56H94N4O41/c1-13(68)57-25-35(78)43(21(9-65)88-49(25)86)96-51-27(59-15(3)70)36(79)45(23(11-67)93-51)98-54-42(85)46(99-56-48(40(83)32(75)20(8-64)92-56)101-50-26(58-14(2)69)34(77)29(72)17(5-61)89-50)33(76)24(95-54)12-87-55-47(39(82)31(74)19(7-63)91-55)100-52-28(60-16(4)71)37(80)44(22(10-66)94-52)97-53-41(84)38(81)30(73)18(6-62)90-53/h17-56,61-67,72-86H,5-12H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48+,49-,50+,51+,52+,53+,54+,55+,56-/m1/s1 CH$LINK: CHEMSPIDER 24606129 CH$LINK: KEGG G00562 CH$LINK: INCHIKEY FXXQXVWKAPAHOQ-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$CHROMATOGRAPHY: RETENTION_TIME 26.324 min AC$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$SPLASH: splash10-03xr-2195023030-38313c3d06171eba5910 PK$NUM_PEAK: 67 PK$PEAK: m/z int. rel.int. 325.3 2.938e3 72 365.0 1.556e4 382 365.8 3.929e4 965 366.5 6.372e3 157 367.3 2.754e3 68 370.0 2.972e3 73 371.0 1.303e4 320 509.6 1.230e3 30 527.5 1.513e4 372 528.2 3.063e3 75 529.0 2.573e3 63 573.0 1.186e4 291 573.9 8.743e3 215 575.0 1.814e3 45 688.7 1.348e3 33 689.5 6.631e3 163 690.4 1.720e3 42 708.0 1.461e3 36 730.3 2.811e3 69 731.1 2.784e3 68 735.0 3.638e3 89 736.0 4.270e3 105 851.7 2.370e3 58 891.9 7.546e3 185 892.6 4.016e3 99 893.3 6.696e3 164 894.2 1.914e3 47 896.5 3.702e3 91 897.3 8.135e3 200 898.2 1.035e4 254 899.0 4.153e3 102 1030.3 1.230e3 30 1053.2 1.662e3 41 1053.9 1.359e3 33 1054.6 2.091e3 51 1055.3 2.048e3 50 1058.5 5.345e3 131 1059.4 1.448e4 356 1060.4 6.169e3 152 1061.4 5.310e3 130 1098.9 2.954e3 73 1099.6 2.811e3 69 1100.4 1.070e4 263 1101.3 5.257e3 129 1102.2 3.257e3 80 1216.3 2.182e3 54 1255.9 1.394e3 34 1256.6 7.757e3 191 1257.5 1.280e4 314 1258.4 7.061e3 173 1259.2 3.672e3 90 1261.1 1.500e4 368 1261.7 2.069e3 51 1262.3 3.919e4 963 1263.3 4.067e4 999 1264.1 1.122e4 276 1264.7 1.619e3 40 1423.5 3.042e3 75 1424.2 1.329e3 33 1424.9 5.099e3 125 1426.1 3.394e3 83 1465.2 1.834e3 45 1625.7 8.255e3 203 1626.5 9.410e3 231 1627.3 1.715e4 421 1628.5 9.673e3 238 1629.4 2.124e3 52 //