MassBank Record: FU000014



 3-Man3GlcNAc; LC-ESI-QQ; MS2; CE:20V; Amide 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000014
RECORD_TITLE: 3-Man3GlcNAc; LC-ESI-QQ; MS2; CE:20V; Amide
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$NAME: 3-Man3GlcNAc CH$NAME: Man-alpha-1-2Man-alpha-1-3Man-beta-1-4GlcNAc CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type CH$FORMULA: C26H45NO21 CH$EXACT_MASS: 707.24841 CH$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)O)O CH$IUPAC: InChI=1S/C26H45NO21/c1-6(32)27-11-15(36)20(10(5-31)42-23(11)41)46-25-19(40)21(14(35)9(4-30)44-25)47-26-22(17(38)13(34)8(3-29)45-26)48-24-18(39)16(37)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1 CH$LINK: INCHIKEY RTIMYFZVHHPZAG-JXHJNBNASA-N CH$LINK: PUBCHEM CID:137628525 CH$LINK: CHEMSPIDER 24606099 CH$LINK: KEGG G00425
AC$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 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$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 101C AC$CHROMATOGRAPHY: COLUMN_NAME TSK-GEL Amide-80 2.0 mm X 250 mm (TOSOH) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 74/26 at 0 min, 50/50 at 60 min. AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.367 min AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C35H56N2O22 MS$FOCUSED_ION: DERIVATIVE_MASS 856.33247 MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester) MS$FOCUSED_ION: PRECURSOR_M/Z 857.30 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0ab9-0005031090-d17331859bafe5e002f7 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 324.9 2.067e4 43 370.2 2.357e4 49 370.8 4.777e5 999 371.5 6.439e4 135 372.3 2.580e4 54 486.6 1.304e4 27 532.1 7.868e4 165 532.9 2.258e5 472 533.9 4.956e4 104 649.2 9.589e3 20 694.0 2.896e4 61 694.9 8.021e4 168 695.6 2.667e4 56 696.3 1.577e4 33 855.7 6.922e4 145 856.4 2.370e5 496 857.2 4.431e5 927 858.2 1.846e5 386 858.7 1.110e4 23 //