MassBank Record: MSBNK-Fukuyama_Univ-FU000281
ACCESSION: MSBNK-Fukuyama_Univ-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$EXACT_MASS: 409.15841
CH$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_MODE 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 A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$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
//