MassBank Record: MSBNK-Fukuyama_Univ-FU000291
ACCESSION: MSBNK-Fukuyama_Univ-FU000291
RECORD_TITLE: GalNAcFucGlcNAcGA-II; 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$NAME: GalNAcFucGlcNAcGA-II
CH$NAME: GalNAc-beta-1-4(Fuc-alpha-1-3)GlcNAc-beta-1-2GA (GA, glycolaldehyde)
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; O-linked glycan
CH$FORMULA: C24H40N2O16
CH$EXACT_MASS: 612.23778
CH$SMILES: O=CCOC(O1)C(NC(C)=O)C(OC(O3)C(O)C(O)C(O)C(C)3)C(OC(O2)C(NC(C)=O)C(O)C(O)C(CO)2)C(CO)1
CH$IUPAC: InChI=1S/C24H40N2O16/c1-8-15(32)18(35)19(36)24(38-8)42-21-14(26-10(3)31)22(37-5-4-27)40-12(7-29)20(21)41-23-13(25-9(2)30)17(34)16(33)11(6-28)39-23/h4,8,11-24,28-29,32-36H,5-7H2,1-3H3,(H,25,30)(H,26,31)/t8-,11+,12+,13+,14+,15+,16-,17+,18+,19-,20+,21+,22+,23-,24-/m0/s1
CH$LINK: CHEMSPIDER
24606164
CH$LINK: INCHIKEY
HVUVLPLEPNJPQG-MKZPGMNCSA-N
AC$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 11.858 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C33H51N3O17
MS$FOCUSED_ION: DERIVATIVE_MASS 761.32185
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 762.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0095200000-74c3e0b80c02987d4449
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
203.2 7907 54
203.8 146400 999
204.5 6609 45
209.6 4785 33
210.4 2929 20
221.4 3462 24
222.1 18170 124
287.8 4933 34
299.8 3633 25
317.2 2862 20
317.8 23820 163
318.4 1790 12
349.0 3296 22
349.6 22530 154
350.3 5759 39
355.8 2684 18
359.0 2851 19
365.8 1836 13
366.4 12490 85
367.1 11040 75
368.3 1712 12
376.2 3802 26
377.1 9464 65
394.6 5448 37
406.3 21870 149
407.1 17290 118
412.0 4214 29
412.8 10430 71
513.1 1828 12
546.7 1484 10
547.8 1984 14
552.1 3040 21
553.0 2913 20
761.7 3096 21
//