MassBank Record: FU000185



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

ACCESSION: FU000185
RECORD_TITLE: GalGlcNAc2Man3GlcNAc2-I; 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$NAME: GalGlcNAc2Man3GlcNAc2-I CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V AC$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$CHROMATOGRAPHY: RETENTION_TIME 26.290 min AC$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$SPLASH: splash10-01t9-1091108010-b4a99673d485c799e07a PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 365.4 1.958e4 289 366.2 9.990e3 148 367.0 3.309e3 49 370.2 2.754e3 41 371.2 1.918e3 28 527.3 5.051e3 75 529.8 1.480e3 22 573.2 5.496e3 81 574.1 2.990e3 44 575.0 2.395e3 35 689.4 2.739e3 40 690.4 2.408e3 36 730.3 2.688e3 40 731.2 2.396e3 35 735.0 2.560e3 38 736.3 2.315e3 34 891.4 3.311e3 49 892.5 5.182e3 77 893.2 1.653e3 24 897.0 6.376e3 94 897.9 7.110e3 105 899.2 1.384e3 20 1053.6 2.129e3 31 1055.5 1.479e3 22 1058.9 7.867e3 116 1059.8 5.616e3 83 1060.6 2.450e3 36 1099.0 1.640e3 24 1099.8 3.873e3 57 1100.7 4.430e3 65 1101.8 3.454e3 51 1255.9 1.769e3 26 1256.5 6.820e3 101 1257.4 1.274e4 188 1258.4 8.890e3 131 1259.2 4.158e3 61 1260.2 2.010e3 30 1260.9 9.740e3 144 1261.7 2.900e4 429 1262.6 6.758e4 999 1263.5 2.347e4 347 1264.4 1.147e4 170 1422.5 1.606e3 24 1423.5 2.465e3 36 1424.5 1.279e4 189 1426.0 1.993e3 29 1472.2 1.528e3 23 1625.2 9.949e3 147 1626.1 3.380e4 500 1626.9 4.737e4 700 1627.6 1.237e4 183 1628.3 4.184e4 618 1629.1 1.679e4 248 1629.8 1.825e3 27 //