MassBank Record: FU000195



 4-GlcNAc3Man3GlcNAc2; LC-ESI-QQ; MS2; CE:35V; Amide 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000195
RECORD_TITLE: 4-GlcNAc3Man3GlcNAc2; 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; Asialo Fetuin (beta-galactosidase digest)

CH$NAME: 4-GlcNAc3Man3GlcNAc2 CH$NAME: GlcNAc-beta-1-2Man-alpha-1-6[GlcNAc-beta-1-4(GlcNAc-beta-1-2)Man-alpha-1-3]Man-beta-1-4GlcNAc-beta-1-4GlcNAc CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type CH$FORMULA: C58H97N5O41 CH$EXACT_MASS: 1519.56590 CH$SMILES: N(C(C8O)C(OC(CO)C(O)8)OC(C1OCC(O5)C(O)C(C(O)C(OC(C6O)C(OC(OC(C7CO)C(C(NC(C)=O)C(O)O7)O)C(NC(C)=O)6)CO)5)OC(O2)C(OC(C(NC(C)=O)4)OC(CO)C(O)C4O)C(C(OC(C(NC(C)=O)3)OC(C(C(O)3)O)CO)C2CO)O)C(O)C(C(O1)CO)O)C(C)=O CH$IUPAC: InChI=1S/C58H97N5O41/c1-14(71)59-27-40(84)45(23(10-68)91-51(27)89)99-55-31(63-18(5)75)41(85)46(24(11-69)96-55)101-56-44(88)48(36(80)26(98-56)13-90-57-49(42(86)35(79)22(9-67)95-57)103-53-29(61-16(3)73)38(82)33(77)20(7-65)93-53)102-58-50(104-54-30(62-17(4)74)39(83)34(78)21(8-66)94-54)43(87)47(25(12-70)97-58)100-52-28(60-15(2)72)37(81)32(76)19(6-64)92-52/h19-58,64-70,76-89H,6-13H2,1-5H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48+,49+,50+,51-,52+,53+,54+,55+,56+,57+,58-/m1/s1 CH$LINK: CHEMSPIDER 24606132 CH$LINK: KEGG G00776 CH$LINK: INCHIKEY KIMXDNDGPDJFEL-DUUCGKCHSA-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$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040) AC$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$CHROMATOGRAPHY: RETENTION_TIME 24.816 min AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C67H108N6O42 MS$FOCUSED_ION: DERIVATIVE_MASS 1668.64996 MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester) MS$FOCUSED_ION: PRECURSOR_M/Z 1670.00 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-02t9-5296876370-b4a47024b4e1c6f9edfc PK$NUM_PEAK: 63 PK$PEAK: m/z int. rel.int. 365.8 3.095e4 695 366.7 1.003e4 225 371.1 2.854e4 641 372.1 3.527e3 79 527.4 7.814e3 175 528.0 2.380e4 534 528.7 1.084e4 243 533.6 3.022e3 68 546.5 2.670e3 60 569.5 5.400e3 121 573.5 1.218e4 273 574.2 3.217e4 722 575.0 9.970e3 224 689.7 4.746e3 107 690.4 1.348e4 303 708.0 2.364e3 53 730.7 5.315e3 119 731.7 8.156e3 183 732.6 2.251e3 51 735.9 8.897e3 200 736.7 1.632e4 366 738.1 2.245e3 50 892.5 9.962e3 224 893.4 1.980e4 444 894.1 7.577e3 170 897.1 8.965e3 201 898.0 2.501e4 561 898.5 2.468e3 55 899.1 2.173e4 488 1059.8 1.402e4 315 1060.5 5.025e3 113 1061.2 1.185e4 266 1095.3 5.199e3 117 1096.3 1.885e4 423 1096.9 2.707e3 61 1097.4 1.548e4 348 1100.3 5.032e3 113 1101.2 1.331e4 299 1101.8 4.358e3 98 1102.5 7.895e3 177 1103.6 3.278e3 74 1262.5 1.346e4 302 1263.3 3.378e4 758 1264.2 4.221e4 948 1265.0 1.276e4 286 1265.6 4.708e3 106 1298.2 4.167e3 94 1299.3 1.075e4 241 1300.2 9.009e3 202 1301.2 7.476e3 168 1464.7 3.833e3 86 1465.6 2.418e4 543 1466.1 2.737e3 61 1466.7 4.450e4 999 1467.4 2.373e4 533 1468.2 1.223e4 275 1651.8 2.431e3 55 1667.6 3.151e3 71 1668.5 1.320e4 296 1669.2 9.968e3 224 1670.0 9.869e3 222 1670.7 2.150e4 483 1671.5 5.854e3 131 //