MassBank Record: FU000279



 GalNAc2FucGlcNAcThrNAc; LC-ESI-QQ; MS2; CE:25V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000279
RECORD_TITLE: GalNAc2FucGlcNAcThrNAc; LC-ESI-QQ; MS2; CE:25V; [M+H]+
DATE: 2016.01.19 (2009.09.11, 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
PUBLICATION: Ohta, M., Matsuura, F., Kobayashi, Y., Shigeta, S., Ono, K., and Oka, S. (1991) Further characterization of allergenically active oligosaccharitols isolated from a sea squirt H-antigen. Arch. Biochem. Biophys. 290, 474-483. [PMID: 1656880]
COMMENT: [Chemical] Source; sea squirt H-antigen (limited periodate oxide)

CH$NAME: GalNAc2FucGlcNAcThrNAc CH$NAME: GalNAc-beta-1-4(GalNAc-alpha-1-2Fuc-alpha-1-3)GlcNAc-beta-1-2ThrNAc (ThrNAc, 3-acetamido-3-deoxythreose) CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; O-linked glycan CH$FORMULA: C36H60N4O23 CH$EXACT_MASS: 916.36483 CH$SMILES: O(C(C4NC(C)=O)C(C(CO)OC4OC(C=O)(C(NC(C)=O)(CO)[H])[H])OC(O3)C(C(O)C(O)C(CO)3)NC(C)=O)C(O2)C(C(O)C(C2C)O)OC(O1)C(NC(C)=O)C(C(O)C1CO)O CH$IUPAC: InChI=1S/C36H60N4O23/c1-11-24(50)29(55)32(63-34-22(39-14(4)48)28(54)26(52)19(9-44)59-34)36(56-11)62-31-23(40-15(5)49)35(57-17(7-42)16(6-41)37-12(2)46)60-20(10-45)30(31)61-33-21(38-13(3)47)27(53)25(51)18(8-43)58-33/h7,11,16-36,41,43-45,50-55H,6,8-10H2,1-5H3,(H,37,46)(H,38,47)(H,39,48)(H,40,49)/t11-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32-,33-,34+,35+,36-/m0/s1 CH$LINK: CHEMSPIDER 24606160 CH$LINK: INCHIKEY SVVDSOGSSNNTFJ-HGRKVVHBSA-N
AC$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 25.0 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 82/18 at 0 min, 68/32 at 30 min. AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 21.552 min AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C45H71N5O24 MS$FOCUSED_ION: DERIVATIVE_MASS 1065.44890 MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester) MS$FOCUSED_ION: PRECURSOR_M/Z 1066.00 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0rk9-3054962640-e304290a0c76ee3806de PK$NUM_PEAK: 65 PK$PEAK: m/z int. rel.int. 203.3 3.937e4 52 203.9 4.909e5 644 204.5 1.145e4 15 221.3 1.296e4 17 221.9 1.129e5 148 222.4 7.695e3 10 264.9 2.454e4 32 310.2 1.749e4 23 310.8 1.725e5 226 311.5 1.609e4 21 313.7 8.756e3 11 331.6 8.793e3 12 349.1 1.593e4 21 349.6 1.763e5 231 350.3 2.288e4 30 367.5 2.024e4 27 368.2 1.040e4 14 388.7 1.535e4 20 406.0 1.052e5 138 406.7 7.616e5 999 407.3 5.877e4 77 408.1 1.068e4 14 418.7 1.214e4 16 456.9 2.250e4 30 466.9 1.042e4 14 467.6 5.296e4 69 477.5 2.356e4 31 513.0 3.101e4 41 513.7 1.154e5 151 514.5 1.600e4 21 551.8 5.383e4 71 552.5 4.150e5 544 553.2 1.316e5 173 554.1 1.398e4 18 570.5 8.815e3 12 612.8 8.433e3 11 613.7 1.729e4 23 658.7 1.811e4 24 659.4 3.816e4 50 660.2 2.818e4 37 669.9 4.931e4 65 670.8 7.251e4 95 698.5 1.827e4 24 715.8 1.241e5 163 716.7 3.125e5 410 717.5 5.978e4 78 718.2 1.502e4 20 754.8 6.573e4 86 755.6 1.928e5 253 756.3 2.504e4 33 757.1 7.835e3 10 815.9 9.753e3 13 816.8 1.687e4 22 844.3 8.998e3 12 861.4 3.025e4 40 862.0 1.821e5 239 862.8 2.231e5 293 863.4 2.561e4 34 864.2 1.744e4 23 1019.8 9.518e3 12 1064.3 3.971e4 52 1065.0 1.208e5 158 1065.9 1.665e5 218 1066.7 2.688e4 35 1067.4 1.355e4 18 //