MassBank Record: FU000288



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

ACCESSION: FU000288
RECORD_TITLE: GalNAcFucGlcNAcGA-I; 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$NAME: GalNAcFucGlcNAcGA-I CH$NAME: GalNAc-alpha-1-2Fuc-alpha-1-3GlcNAc-beta-1-2GA (GA, glycolaldehyde) CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; O-linked glycan CH$FORMULA: C24H40N2O16 CH$EXACT_MASS: 612.23778 CH$SMILES: O=CCOC(O1)C(NC(C)=O)C(OC(O2)C(OC(O3)C(NC(C)=O)C(O)C(O)C(CO)3)C(O)C(O)C(C)2)C(O)C(CO)1 CH$IUPAC: InChI=1S/C24H40N2O16/c1-8-15(32)19(36)21(42-23-13(25-9(2)30)18(35)16(33)11(6-28)40-23)24(38-8)41-20-14(26-10(3)31)22(37-5-4-27)39-12(7-29)17(20)34/h4,8,11-24,28-29,32-36H,5-7H2,1-3H3,(H,25,30)(H,26,31)/t8-,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22+,23+,24-/m1/s1 CH$LINK: CHEMSPIDER 24606163 CH$LINK: INCHIKEY HZGGLLIOCMSPGP-XYMGAXSGSA-N
AC$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 8.825 min AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C33H51N3O17 MS$FOCUSED_ION: DERIVATIVE_MASS 761.32185 MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester) MS$FOCUSED_ION: PRECURSOR_M/Z 762.00 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0uxr-0089200000-02b3f94ea1f91a3d5015 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 203.3 1.411e4 65 203.9 2.168e5 999 204.5 1.066e4 49 205.3 5.050e3 23 209.3 4.217e3 19 209.9 5.218e4 240 210.4 2.965e3 14 235.7 2.895e3 13 269.9 8.564e3 39 271.8 5.964e3 27 287.8 5.557e3 26 289.5 3.063e3 14 290.3 3.223e3 15 295.9 3.966e3 18 309.5 2.484e3 11 313.8 3.080e3 14 318.0 2.784e3 13 331.6 3.245e4 150 332.2 4.544e3 21 334.8 4.448e3 20 348.7 4.650e3 21 349.5 3.002e4 138 350.2 1.033e4 48 355.8 1.289e4 59 366.0 1.844e4 85 366.6 1.689e5 778 367.2 2.516e4 116 368.2 2.947e3 14 384.4 3.769e3 17 394.0 4.376e3 20 394.8 2.274e4 105 412.1 1.904e4 88 412.8 6.017e4 277 413.6 5.226e3 24 512.5 1.498e4 69 540.6 5.781e3 27 552.3 2.778e3 13 558.0 5.214e3 24 558.8 9.320e3 43 //