MassBank Record: FU000194



 4-GlcNAc3Man3GlcNAc2; LC-ESI-QQ; MS2; CE:30V; Amide 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000194
RECORD_TITLE: 4-GlcNAc3Man3GlcNAc2; 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; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V AC$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$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040) AC$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$CHROMATOGRAPHY: RETENTION_TIME 24.875 min AC$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$SPLASH: splash10-014i-1142619120-1cc75a8c8c38e59a18aa PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 366.1 1.617e4 207 366.9 3.238e3 41 371.3 1.381e4 177 527.7 2.522e3 32 528.4 1.390e4 178 529.2 2.438e3 31 546.6 2.526e3 32 569.4 3.882e3 50 573.7 8.191e3 105 574.4 1.647e4 211 689.4 7.981e3 102 690.5 4.376e3 56 691.2 2.608e3 33 707.7 2.406e3 31 730.2 3.836e3 49 731.3 5.484e3 70 732.2 2.651e3 34 735.6 4.893e3 63 736.6 1.149e4 147 892.4 3.311e3 42 893.1 1.775e4 227 893.9 1.157e4 148 897.7 1.133e4 145 898.7 2.124e4 272 899.4 2.781e3 36 900.3 4.226e3 54 911.6 2.879e3 37 1059.5 3.379e3 43 1060.3 4.000e3 51 1061.2 7.233e3 93 1096.0 1.194e4 153 1097.0 1.356e4 173 1097.7 2.569e3 33 1100.7 1.173e4 150 1101.7 1.244e4 159 1102.6 6.242e3 80 1261.8 2.715e3 35 1262.4 1.820e4 233 1263.2 3.383e4 433 1264.2 4.901e4 627 1265.1 1.373e4 176 1299.2 5.919e3 76 1300.2 1.789e4 229 1300.9 3.035e3 39 1303.7 2.688e3 34 1304.7 3.219e3 41 1464.7 8.558e3 109 1465.5 3.272e4 418 1466.3 6.712e4 858 1467.2 5.658e4 724 1468.1 2.530e4 324 1468.7 1.018e4 130 1667.8 2.047e4 262 1668.6 3.423e4 438 1669.3 7.811e4 999 1670.1 3.442e4 440 1670.9 6.585e4 842 1671.8 1.466e4 187 //