MassBank Record: FU000281

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FucGlcNAcGA; LC-ESI-QQ; MS2; CE:10V; [M+H]+

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

ACCESSION: FU000281
RECORD_TITLE: FucGlcNAcGA; LC-ESI-QQ; MS2; CE:10V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.11, modified 2011.05.06)
AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
LICENSE: CC BY-SA
PUBLICATION: Ohta, M., Matsuura, F., Kobayashi, Y., Shigeta, S., Ono, K., and Oka, S. (1991) Further characterization of allergenically active oligosaccharitols isolated from a sea squirt H-antigen. Arch. Biochem. Biophys. 290, 474-483. [PMID: 1656880]
COMMENT: [Chemical] Source; sea squirt H-antigen (limited periodate oxide)

CH$NAME: FucGlcNAcGA
CH$NAME: Fuc-alpha-1-3GlcNAc-beta-1-2GA (GA, glycolaldehyde)
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; O-linked glycan
CH$FORMULA: C16H27NO11
CH$EXACT_MASS: 409.15841000000000349245965480804443359375
CH$SMILES: O=CCOC(O1)C(NC(C)=O)C(OC(O2)C(O)C(O)C(O)C(C)2)C(O)C(CO)1
CH$IUPAC: InChI=1S/C16H27NO11/c1-6-10(21)12(23)13(24)16(26-6)28-14-9(17-7(2)20)15(25-4-3-18)27-8(5-19)11(14)22/h3,6,8-16,19,21-24H,4-5H2,1-2H3,(H,17,20)/t6-,8+,9+,10+,11+,12+,13-,14+,15+,16-/m0/s1
CH$LINK: CHEMSPIDER 24606161
CH$LINK: INCHIKEY ZMHFWGFDQOCSHY-GEHFNBAWSA-N

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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 898 L/Hr
AC$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 100 C
AC$CHROMATOGRAPHY: COLUMN_NAME TSK-GEL Amide-80 2.0 mm X 250 mm (TOSOH)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 82/18 at 0 min, 68/32 at 30 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.452 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.08 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C25H38N2O12
MS$FOCUSED_ION: DERIVATIVE_MASS 558.24247
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 559.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0bt9-0003690000-77367e8226c47cf0683d
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  203.9 71280 102
  209.7 19790 28
  349.1 15650 22
  349.7 140300 200
  355.6 11110 16
  366.0 8962 13
  366.6 101100 144
  367.3 9653 14
  394.1 12960 19
  394.8 46890 67
  412.0 37910 54
  412.6 699200 999
  413.2 16880 24
  512.0 20800 30
  512.8 24350 35
  539.9 37710 54
  540.6 113700 162
  541.3 8983 13
  557.8 137500 196
  558.4 584200 835
  559.1 54260 78
//