MassBank Record: FU000028

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3-Man4GlcNAc; LC-ESI-QQ; MS2; CE:25V; ODS

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

ACCESSION: FU000028
RECORD_TITLE: 3-Man4GlcNAc; LC-ESI-QQ; MS2; CE:25V; 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$NAME: 3-Man4GlcNAc
CH$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$EXACT_MASS: 869.3012300000000323052518069744110107421875
CH$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: CHEMSPIDER 24606101
CH$LINK: INCHIKEY VPXQDSQTNRAFDT-QXSVNXTDSA-N
CH$LINK: KEGG G00454
CH$LINK: PUBCHEM CID:91852180

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 74470 132
  371.0 563300 999
  371.5 22790 40
  372.1 71390 127
  532.2 128900 229
  533.0 275400 488
  534.0 89670 159
  694.3 39760 71
  695.1 87860 156
  696.0 25870 46
  856.4 18200 32
  857.2 32700 58
  1017.7 51250 91
  1018.5 143700 255
  1019.4 263200 467
  1020.3 113900 202
//