ACCESSION: MSBNK-Fukuyama_Univ-FU000272
RECORD_TITLE: GalNAcFucGlcNAcThrNAc-I; LC-ESI-QQ; MS2; CE:20V; [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$NAME: GalNAcFucGlcNAcThrNAc-I
CH$NAME: GalNAc-alpha-1-2Fuc-alpha-1-3GlcNAc-beta-1-2ThrNAc (ThrNAc, 3-acetamido-3-deoxythreose)
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; O-linked glycan
CH$FORMULA: C28H47N3O18
CH$EXACT_MASS: 713.28546
CH$SMILES: N(C(C(OC(C(O)2)C(OC(C3O)C(NC(C)=O)C(OC(C=O)(C(CO)(NC(C)=O)[H])[H])OC3CO)OC(C)C2O)1)C(O)C(O)C(CO)O1)C(C)=O
CH$IUPAC: InChI=1S/C28H47N3O18/c1-9-19(39)23(43)25(49-26-17(30-11(3)37)22(42)20(40)15(7-34)46-26)28(44-9)48-24-18(31-12(4)38)27(47-16(8-35)21(24)41)45-14(6-33)13(5-32)29-10(2)36/h6,9,13-28,32,34-35,39-43H,5,7-8H2,1-4H3,(H,29,36)(H,30,37)(H,31,38)/t9-,13-,14-,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26+,27+,28-/m0/s1
CH$LINK: CHEMSPIDER
24606158
CH$LINK: INCHIKEY
YUNDIYNGCYJSTC-IFFAFSIISA-N
AC$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 897 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 12.089 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C37H58N4O19
MS$FOCUSED_ION: DERIVATIVE_MASS 862.36953
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 863.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-0024196020-0b2adb726e76ee202c2e
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
203.3 15440 43
203.9 147000 412
204.5 3711 10
264.9 16980 48
270.1 3606 10
310.1 12510 35
310.8 149000 418
311.4 12490 35
312.1 5015 14
331.1 3757 11
331.7 23100 65
349.0 6280 18
349.5 96900 272
350.3 26240 74
456.0 9597 27
456.7 24790 70
467.6 39950 112
468.4 4207 12
512.8 44760 125
513.5 356300 999
514.2 89370 251
515.0 9190 26
551.6 5779 16
552.2 100400 282
553.0 67090 188
553.7 8737 24
612.8 16320 46
613.7 26350 74
658.8 93050 261
659.6 240800 675
660.3 61970 174
661.0 10540 30
670.1 3626 10
671.0 6089 17
815.8 7963 22
816.9 16170 45
861.6 36670 103
862.6 73830 207
863.4 24210 68
//
