MassBank Record: MSBNK-Fukuyama_Univ-FU000267
ACCESSION: MSBNK-Fukuyama_Univ-FU000267
RECORD_TITLE: FucGlcNAcThrNAc; LC-ESI-QQ; MS2; CE:25V; [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$NAME: FucGlcNAcThrNAc
CH$NAME: Fuc-alpha-1-3GlcNAc-beta-1-2ThrNAc (ThrNAc, 3-acetamido-3-deoxythreose)
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; O-linked glycan
CH$FORMULA: C20H34N2O13
CH$EXACT_MASS: 510.20609
CH$SMILES: CC(=O)NC([H])(CO)C([H])(C=O)OC(O1)C(NC(C)=O)C(OC(O2)C(O)C(O)C(O)C(C)2)C(O)C(CO)1
CH$IUPAC: InChI=1S/C20H34N2O13/c1-7-14(28)16(30)17(31)20(32-7)35-18-13(22-9(3)27)19(34-12(6-25)15(18)29)33-11(5-24)10(4-23)21-8(2)26/h5,7,10-20,23,25,28-31H,4,6H2,1-3H3,(H,21,26)(H,22,27)/t7-,10-,11-,12+,13+,14+,15+,16+,17-,18+,19+,20-/m0/s1
CH$LINK: CHEMSPIDER
24606156
CH$LINK: INCHIKEY
HJGQTBSNOJLBTK-HQXYHDJISA-N
AC$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 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_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 7.572 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C29H45N3O14
MS$FOCUSED_ION: DERIVATIVE_MASS 659.29015
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 660.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0w29-0094100000-87fd00efe9b2807a8d2d
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
203.4 6949 39
203.9 178700 999
204.6 2111 12
264.2 6777 38
264.8 54220 303
265.5 3411 19
292.6 2142 12
310.2 12180 68
310.9 80060 448
311.5 3887 22
312.2 2545 14
349.0 3559 20
349.7 10300 58
350.4 1856 10
392.5 1842 10
410.6 1988 11
456.1 2118 12
456.8 3510 20
467.0 3937 22
467.7 22010 123
468.5 2749 15
513.0 2129 12
513.8 8865 50
//