MassBank Record: FU000193



 4-GlcNAc3Man3GlcNAc2; LC-ESI-QQ; MS2; CE:25V; Amide 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000193
RECORD_TITLE: 4-GlcNAc3Man3GlcNAc2; LC-ESI-QQ; MS2; CE:25V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V AC$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$CHROMATOGRAPHY: RETENTION_TIME 24.858 min AC$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$SPLASH: splash10-01b9-0010209000-a3e1aa8362e739ca9f5d PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 366.0 7.497e3 39 366.6 3.288e3 17 371.7 2.328e3 12 527.5 2.227e3 12 528.2 8.407e3 44 528.9 2.779e3 14 574.0 3.287e3 17 574.7 7.827e3 41 689.6 5.425e3 28 690.3 7.740e3 40 731.7 4.059e3 21 736.2 6.903e3 36 891.8 2.040e3 11 892.8 7.666e3 40 893.5 1.428e4 74 894.4 5.514e3 29 897.6 6.797e3 35 898.5 1.482e4 77 899.1 3.237e3 17 899.9 2.199e3 11 1060.5 6.106e3 32 1061.3 6.603e3 34 1095.7 4.307e3 22 1096.5 5.069e3 26 1097.3 7.048e3 37 1100.6 6.842e3 36 1101.4 8.107e3 42 1102.5 6.716e3 35 1262.5 1.013e4 53 1263.4 3.566e4 186 1264.4 2.101e4 109 1265.3 6.872e3 36 1298.2 4.111e3 21 1299.2 7.016e3 37 1300.1 2.154e4 112 1300.9 4.282e3 22 1305.4 2.364e3 12 1464.7 3.502e3 18 1465.4 1.301e4 68 1466.3 3.547e4 185 1467.0 3.104e3 16 1467.5 5.891e4 307 1468.3 2.458e4 128 1469.0 2.400e3 12 1667.1 3.760e3 20 1667.8 3.767e4 196 1668.7 7.168e4 373 1669.5 1.919e5 999 1670.1 2.208e4 115 1670.6 1.737e5 904 1671.6 5.070e4 264 1672.3 4.785e3 25 //