MassBank Record: FU000294



 GalNAc2FucGlcNAcGA; LC-ESI-QQ; MS2; CE:25V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000294
RECORD_TITLE: GalNAc2FucGlcNAcGA; 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$NAME: GalNAc2FucGlcNAcGA CH$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 25.0 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 17.540 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: splash10-0zfr-0065952100-98b690d2af961d4f7334 PK$NUM_PEAK: 60 PK$PEAK: m/z int. rel.int. 203.3 1.263e4 40 203.9 3.154e5 999 204.5 6.268e3 20 205.2 3.440e3 11 210.0 1.686e4 53 221.3 5.741e3 18 221.9 4.553e4 144 287.8 3.286e3 10 317.7 1.733e4 55 318.4 3.395e3 11 331.6 1.231e4 39 349.0 6.804e3 22 349.6 1.037e5 328 350.3 2.040e4 65 358.8 3.227e3 10 366.0 1.572e4 50 366.7 6.117e4 194 367.4 1.187e4 38 376.1 1.095e4 35 376.8 3.929e4 124 377.7 3.170e3 10 389.0 4.487e3 14 394.4 1.874e4 59 395.1 6.688e3 21 406.1 5.727e4 181 406.7 3.137e5 994 407.3 3.309e3 10 408.0 8.859e3 28 412.0 1.771e4 56 412.6 1.589e5 503 413.3 1.799e4 57 414.0 4.881e3 15 512.6 3.656e3 12 540.8 3.685e3 12 551.4 4.866e3 15 552.0 6.104e4 193 552.8 1.159e5 367 553.6 1.202e4 38 558.0 1.699e4 54 558.8 2.448e4 78 560.0 3.492e3 11 568.6 8.006e3 25 569.3 2.906e4 92 570.2 1.488e4 47 571.0 3.163e3 10 596.5 4.605e3 15 597.2 2.454e4 78 598.0 1.107e4 35 614.9 5.851e4 185 615.7 7.523e4 238 616.4 1.694e4 54 715.5 8.192e3 26 743.4 1.124e4 36 754.8 1.512e4 48 755.7 2.517e4 80 756.6 3.195e3 10 760.8 1.044e4 33 761.8 2.667e4 84 762.6 4.927e3 16 964.7 6.553e3 21 //