MassBank Record: FU000004

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3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; ODS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: FU000004
RECORD_TITLE: 3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; ODS
DATE: 2016.01.19 (Created 2009.02.18, modified 2011.05.06)
AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
LICENSE: CC BY-SA

CH$NAME: 3-Man2GlcNAc
CH$NAME: Man-alpha-1-3Man-beta-1-5GlcNac
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
CH$FORMULA: C20H35NO16
CH$EXACT_MASS: 545.1955799999999499050318263471126556396484375
CH$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)O)O
CH$IUPAC: InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,19-,20+/m1/s1
CH$LINK: CHEMSPIDER 24606097
CH$LINK: INCHIKEY NNISLDGFPWIBDF-NGHSNJJFSA-N
CH$LINK: KEGG G00319
CH$LINK: PUBCHEM CID:137628474

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 898 L/Hr
AC$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$CHROMATOGRAPHY: RETENTION_TIME 45.336 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C29H46N2O17
MS$FOCUSED_ION: DERIVATIVE_MASS 694.27965
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 695.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0002029000-eecc413531856b029d14
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  324.9 14180 22
  370.8 276200 433
  371.4 21690 34
  532.1 74420 117
  532.8 225600 354
  533.4 34870 55
  694.1 288700 452
  694.8 637400 999
  695.5 77700 122
  696.4 14100 22
//