MassBank Record: FU000022



 6-Man4GlcNAc-II; LC-ESI-QQ; MS2; CE:25V; ODS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000022
RECORD_TITLE: 6-Man4GlcNAc-II; LC-ESI-QQ; MS2; CE:25V; ODS
DATE: 2016.01.19 (2009.02.18, 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

CH$NAME: 6-Man4GlcNAc-II CH$NAME: Man-alpha-1-2Man-alpha-1-3Man-alpha-1-6Man-beta-1-7GlcNAc CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type CH$FORMULA: C32H55NO26 CH$EXACT_MASS: 869.30123 CH$SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O CH$IUPAC: InChI=1S/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-23(48)20(45)16(41)12(56-31)6-51-29-24(49)26(17(42)10(4-36)53-29)58-32-27(21(46)15(40)9(3-35)55-32)59-30-22(47)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1 CH$LINK: INCHIKEY PCXILZGGAZMMMY-UPCDGGJSSA-N CH$LINK: PUBCHEM CID:137628487 CH$LINK: CHEMSPIDER 24606100 CH$LINK: KEGG G06977
AC$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 896 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$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 101C AC$CHROMATOGRAPHY: COLUMN_NAME Wakosil 5C18-200 2.0 mm X 250 mm (Wako) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 9/91 at 0 min, 11/89 at 60 min. AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 21.858 min AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C41H66N2O27 MS$FOCUSED_ION: DERIVATIVE_MASS 1018.38529 MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester) MS$FOCUSED_ION: PRECURSOR_M/Z 1019.30 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-5002092010-a59d6b8895861908b50b PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 370.4 2.927e3 73 371.1 1.133e4 284 371.9 2.447e3 61 532.2 7.475e3 187 532.9 3.988e4 999 533.8 1.665e4 417 534.4 4.262e3 107 693.9 2.754e3 69 694.8 8.553e3 214 695.7 5.834e3 146 696.5 1.560e3 39 855.1 1.602e3 40 856.2 1.747e3 44 856.9 3.401e3 85 857.8 1.879e3 47 1017.9 4.144e3 104 1018.6 8.147e3 204 1019.4 2.058e4 516 1020.5 7.413e3 186 //