MassBank Record: FU000028



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

ACCESSION: FU000028
RECORD_TITLE: 3-Man4GlcNAc; 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$NAME: 3-Man4GlcNAc CH$NAME: Man-alpha-1-2Man-alpha-1-2Man-alpha-1-3Man-beta-1-4GlcNAc 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)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)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 CH$IUPAC: InChI=1S/C32H55NO26/c1-7(39)33-13-18(44)24(12(6-38)51-28(13)50)56-30-23(49)25(17(43)11(5-37)53-30)57-31-27(21(47)16(42)9(3-35)54-31)59-32-26(20(46)15(41)10(4-36)55-32)58-29-22(48)19(45)14(40)8(2-34)52-29/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,30+,31-,32-/m1/s1 CH$LINK: INCHIKEY VPXQDSQTNRAFDT-QXSVNXTDSA-N CH$LINK: PUBCHEM CID:91852180 CH$LINK: CHEMSPIDER 24606101 CH$LINK: KEGG G00454
AC$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$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100C AC$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 40.915 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: splash10-00e9-7009061000-1966d3bbd1ebae850cf0 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 370.3 7.447e4 132 371.0 5.633e5 999 371.5 2.279e4 40 372.1 7.139e4 127 532.2 1.289e5 229 533.0 2.754e5 488 534.0 8.967e4 159 694.3 3.976e4 71 695.1 8.786e4 156 696.0 2.587e4 46 856.4 1.820e4 32 857.2 3.270e4 58 1017.7 5.125e4 91 1018.5 1.437e5 255 1019.4 2.632e5 467 1020.3 1.139e5 202 //