MassBank Record: FU000023



 6-Man4GlcNAc-II; LC-ESI-QQ; MS2; CE:30V; ODS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000023
RECORD_TITLE: 6-Man4GlcNAc-II; LC-ESI-QQ; MS2; CE:30V; 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-1-8GlcNAc 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 30.0 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 21.993 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: splash10-0089-0006091000-c33ffd65307e3aaaa84f PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 367.4 1.483e3 37 370.2 5.294e3 131 371.0 3.390e4 841 371.7 5.095e3 126 372.3 4.155e3 103 532.2 1.723e4 427 533.0 4.027e4 999 533.9 1.444e4 358 694.0 2.123e3 53 694.8 8.919e3 221 695.7 3.920e3 97 856.5 1.297e3 32 857.3 3.320e3 82 1018.3 2.409e3 60 1019.2 5.214e3 129 //