ACCESSION: MSBNK-Fukuyama_Univ-FU000292
RECORD_TITLE: GalNAc2FucGlcNAcGA; LC-ESI-QQ; MS2; CE:15V; [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$NAME: GalNAc2FucGlcNAcGA
CH$NAME: GalNAc-beta-1-4(GalNAc-alpha-1-2Fuc-alpha-1-3)GlcNAc-beta-1-2GA (GA, glycolaldehyde)
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; O-linked glycan
CH$FORMULA: C32H53N3O21
CH$EXACT_MASS: 815.31716
CH$SMILES: CC(=O)NC(C1OC(C4O)C(OC(C4O)C)OC(C3NC(C)=O)C(C(CO)OC3OCC=O)OC(C(NC(C)=O)2)OC(CO)C(O)C(O)2)C(C(O)C(CO)O1)O
CH$IUPAC: InChI=1S/C32H53N3O21/c1-10-20(43)25(48)28(56-31-18(34-12(3)41)24(47)22(45)15(8-38)52-31)32(50-10)55-27-19(35-13(4)42)29(49-6-5-36)53-16(9-39)26(27)54-30-17(33-11(2)40)23(46)21(44)14(7-37)51-30/h5,10,14-32,37-39,43-48H,6-9H2,1-4H3,(H,33,40)(H,34,41)(H,35,42)/t10-,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26+,27+,28-,29+,30-,31+,32-/m0/s1
CH$LINK: CHEMSPIDER
24606165
CH$LINK: INCHIKEY
BYXUAMYDPJGJNM-GPVKSKMESA-N
AC$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 15.0 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 17.557 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C41H64N4O22
MS$FOCUSED_ION: DERIVATIVE_MASS 964.40122
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 965.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-0000001109-540b8cf3fd3541621955
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
203.8 27270 37
349.8 20490 28
405.9 10080 14
406.5 70170 95
407.2 13480 18
412.2 14190 19
412.9 31020 42
552.1 46960 63
552.9 29920 40
557.9 8521 11
558.8 14220 19
569.9 13430 18
596.9 9925 13
597.7 15490 21
614.8 53170 72
615.6 123700 167
616.4 23650 32
754.8 22870 31
755.7 42620 57
756.5 15490 21
760.9 85520 115
761.8 144000 194
762.6 18050 24
918.5 8362 11
963.0 9750 13
963.5 373500 503
964.4 741600 999
965.2 314600 424
966.1 61880 83
//