MassBank Record: FU000275



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

ACCESSION: FU000275
RECORD_TITLE: GalNAcFucGlcNAcThrNAc-II; 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$NAME: GalNAcFucGlcNAcThrNAc-II CH$NAME: GalNAc-beta-1-4(Fuc-alpha-1-3)GlcNAc-beta-1-2ThrNAc (ThrNAc, 3-acetamido-3-deoxythreose) CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; O-linked glycan CH$FORMULA: C28H47N3O18 CH$EXACT_MASS: 713.28546 CH$SMILES: N(C(C(OC(C(OC(O3)C(O)C(O)C(O)C(C)3)2)C(OC(C(NC(C)=O)2)OC(C=O)(C(CO)(NC(C)=O)[H])[H])CO)1)C(O)C(O)C(CO)O1)C(C)=O CH$IUPAC: InChI=1S/C28H47N3O18/c1-9-19(39)22(42)23(43)28(44-9)49-25-18(31-12(4)38)27(45-14(6-33)13(5-32)29-10(2)36)47-16(8-35)24(25)48-26-17(30-11(3)37)21(41)20(40)15(7-34)46-26/h6,9,13-28,32,34-35,39-43H,5,7-8H2,1-4H3,(H,29,36)(H,30,37)(H,31,38)/t9-,13-,14-,15+,16+,17+,18+,19+,20-,21+,22+,23-,24+,25+,26-,27+,28-/m0/s1 CH$LINK: CHEMSPIDER 24606159 CH$LINK: INCHIKEY MZEGXLYZBJHREF-LNVKAKPNSA-N
AC$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 15.956 min AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C37H58N4O19 MS$FOCUSED_ION: DERIVATIVE_MASS 862.36953 MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester) MS$FOCUSED_ION: PRECURSOR_M/Z 863.00 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0zfr-0065890330-20958c680963f37c43b5 PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 203.2 7.124e3 36 203.9 1.778e5 904 204.5 1.501e4 76 221.3 9.472e3 48 222.0 3.394e4 173 264.7 1.028e4 52 310.2 8.586e3 44 310.8 7.444e4 378 311.6 8.272e3 42 314.0 2.650e3 13 349.0 8.459e3 43 349.6 5.534e4 281 350.4 9.347e3 48 367.6 6.914e3 35 368.3 3.352e3 17 387.9 2.222e3 11 388.7 7.840e3 40 406.1 8.274e4 421 406.8 1.965e5 999 407.8 7.241e3 37 418.4 2.456e3 12 419.3 4.073e3 21 455.9 2.183e3 11 456.7 6.739e3 34 467.1 2.140e3 11 467.8 7.073e3 36 477.2 4.823e3 25 478.1 3.935e3 20 512.8 5.212e3 26 513.4 3.606e4 183 514.2 1.742e4 89 551.8 3.790e4 193 552.4 1.702e5 865 553.1 5.318e4 270 553.9 6.302e3 32 613.3 1.972e3 10 659.1 1.075e4 55 660.1 4.539e3 23 670.0 4.227e3 21 670.9 5.068e3 26 698.2 5.794e3 29 698.9 2.823e3 14 715.8 3.541e4 180 716.7 7.244e4 368 717.3 1.238e4 63 718.2 5.407e3 27 816.1 3.177e3 16 844.0 2.771e3 14 845.0 2.817e3 14 861.6 3.233e4 164 862.5 7.298e4 371 863.5 1.626e4 83 //