MassBank Record: FU000293



 GalNAc2FucGlcNAcGA; LC-ESI-QQ; MS2; CE:20V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000293
RECORD_TITLE: GalNAc2FucGlcNAcGA; LC-ESI-QQ; MS2; CE:20V; [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$NAME: GalNAc2FucGlcNAcGA CH$NAME: GalNAc-beta-1-4(GalNAc-alpha-1-2Fuc-alpha-1-3)GlcNAc-beta-1-2GA (GA, glycolaldehyde) CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; O-linked glycan CH$FORMULA: C32H53N3O21 CH$EXACT_MASS: 815.31716 CH$SMILES: CC(=O)NC(C1OC(C4O)C(OC(C4O)C)OC(C3NC(C)=O)C(C(CO)OC3OCC=O)OC(C(NC(C)=O)2)OC(CO)C(O)C(O)2)C(C(O)C(CO)O1)O CH$IUPAC: InChI=1S/C32H53N3O21/c1-10-20(43)25(48)28(56-31-18(34-12(3)41)24(47)22(45)15(8-38)52-31)32(50-10)55-27-19(35-13(4)42)29(49-6-5-36)53-16(9-39)26(27)54-30-17(33-11(2)40)23(46)21(44)14(7-37)51-30/h5,10,14-32,37-39,43-48H,6-9H2,1-4H3,(H,33,40)(H,34,41)(H,35,42)/t10-,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26+,27+,28-,29+,30-,31+,32-/m0/s1 CH$LINK: CHEMSPIDER 24606165 CH$LINK: INCHIKEY BYXUAMYDPJGJNM-GPVKSKMESA-N
AC$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 20.0 V AC$MASS_SPECTROMETRY: DATAFORMAT Centroid AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 898 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 17.473 min AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C41H64N4O22 MS$FOCUSED_ION: DERIVATIVE_MASS 964.40122 MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester) MS$FOCUSED_ION: PRECURSOR_M/Z 965.00 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0ik9-0033986806-b5dc2c8b8c0ee715369a PK$NUM_PEAK: 74 PK$PEAK: m/z int. rel.int. 203.3 1.735e4 96 204.0 1.094e5 607 205.1 2.477e3 14 210.0 2.343e3 13 221.9 1.494e4 83 318.0 5.034e3 28 331.4 4.346e3 24 332.1 1.852e3 10 349.1 7.505e3 42 349.7 6.421e4 356 350.4 9.781e3 54 352.2 1.873e3 10 366.2 5.717e3 32 366.9 1.790e4 99 367.7 4.975e3 28 375.9 3.981e3 22 376.5 1.968e4 109 377.3 4.356e3 24 388.4 3.182e3 18 394.1 2.147e3 12 394.8 7.424e3 41 405.9 2.745e4 152 406.5 1.800e5 999 407.2 3.334e4 185 407.9 5.878e3 33 411.9 1.406e4 78 412.6 1.169e5 649 413.3 2.623e4 146 414.0 4.309e3 24 516.3 2.559e3 14 522.4 3.271e3 18 534.9 3.264e3 18 540.9 3.258e3 18 552.0 6.521e4 362 552.7 1.185e5 658 553.5 1.006e4 56 554.2 2.401e3 13 558.0 2.168e4 120 558.7 4.102e4 228 559.8 3.148e3 17 568.8 1.516e4 84 569.5 3.690e4 205 570.4 1.335e4 74 571.1 3.765e3 21 596.7 1.581e4 88 597.7 4.118e4 229 598.4 5.516e3 31 614.7 6.250e4 347 615.5 1.693e5 940 616.2 5.127e4 285 617.0 7.309e3 41 714.8 3.124e3 17 715.7 9.546e3 53 742.4 2.154e3 12 743.0 6.044e3 34 744.0 8.450e3 47 744.7 2.098e3 12 754.5 1.424e4 79 755.1 3.508e4 195 755.9 5.936e4 329 756.7 6.453e3 36 760.5 1.740e4 97 761.2 1.315e5 730 762.1 6.498e4 361 763.0 8.830e3 49 772.8 3.091e3 17 818.5 2.624e3 15 918.2 5.680e3 32 918.9 5.918e3 33 963.2 2.182e4 121 963.9 9.650e4 536 964.9 1.236e5 686 965.7 1.841e4 102 966.4 6.091e3 34 //