MassBank Record: FU000015

Home Search Record Index Data Privacy Imprint

3-Man3GlcNAc; LC-ESI-QQ; MS2; CE:25V; Amide

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

ACCESSION: FU000015
RECORD_TITLE: 3-Man3GlcNAc; LC-ESI-QQ; MS2; CE:25V; Amide
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$NAME: 3-Man3GlcNAc
CH$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$EXACT_MASS: 707.2484100000000353247742168605327606201171875
CH$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: CHEMSPIDER 24606099
CH$LINK: INCHIKEY RTIMYFZVHHPZAG-JXHJNBNASA-N
CH$LINK: KEGG G00425
CH$LINK: PUBCHEM CID:137628525

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 52060 72
  370.4 139700 194
  370.9 718300 999
  371.4 17390 24
  372.2 57130 79
  486.5 23670 33
  532.2 90750 126
  533.0 248100 345
  533.8 68920 96
  694.0 20860 29
  694.8 48540 68
  695.6 21780 30
  856.2 39290 55
  857.1 83010 115
  858.0 43610 61
//