MassBank Record: FU000015



 3-Man3GlcNAc; LC-ESI-QQ; MS2; CE:25V; Amide 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000015
RECORD_TITLE: 3-Man3GlcNAc; LC-ESI-QQ; MS2; CE:25V; 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 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$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 101C AC$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 10.384 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: splash10-00di-0009030010-7ffb55b99137d2a6223b PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 324.9 5.206e4 72 370.4 1.397e5 194 370.9 7.183e5 999 371.4 1.739e4 24 372.2 5.713e4 79 486.5 2.367e4 33 532.2 9.075e4 126 533.0 2.481e5 345 533.8 6.892e4 96 694.0 2.086e4 29 694.8 4.854e4 68 695.6 2.178e4 30 856.2 3.929e4 55 857.1 8.301e4 115 858.0 4.361e4 61 //