ACCESSION: MSBNK-Fukuyama_Univ-FU000278
RECORD_TITLE: GalNAc2FucGlcNAcThrNAc; 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$NAME: GalNAc2FucGlcNAcThrNAc
CH$NAME: GalNAc-beta-1-4(GalNAc-alpha-1-2Fuc-alpha-1-3)GlcNAc-beta-1-2ThrNAc (ThrNAc, 3-acetamido-3-deoxythreose)
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; O-linked glycan
CH$FORMULA: C36H60N4O23
CH$EXACT_MASS: 916.36483
CH$SMILES: O(C(C4NC(C)=O)C(C(CO)OC4OC(C=O)(C(NC(C)=O)(CO)[H])[H])OC(O3)C(C(O)C(O)C(CO)3)NC(C)=O)C(O2)C(C(O)C(C2C)O)OC(O1)C(NC(C)=O)C(C(O)C1CO)O
CH$IUPAC: InChI=1S/C36H60N4O23/c1-11-24(50)29(55)32(63-34-22(39-14(4)48)28(54)26(52)19(9-44)59-34)36(56-11)62-31-23(40-15(5)49)35(57-17(7-42)16(6-41)37-12(2)46)60-20(10-45)30(31)61-33-21(38-13(3)47)27(53)25(51)18(8-43)58-33/h7,11,16-36,41,43-45,50-55H,6,8-10H2,1-5H3,(H,37,46)(H,38,47)(H,39,48)(H,40,49)/t11-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32-,33-,34+,35+,36-/m0/s1
CH$LINK: CHEMSPIDER
24606160
CH$LINK: INCHIKEY
SVVDSOGSSNNTFJ-HGRKVVHBSA-N
AC$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_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 21.510 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C45H71N5O24
MS$FOCUSED_ION: DERIVATIVE_MASS 1065.44890
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1066.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03xr-9000110230-2f7dd4fb2b98788f9e5d
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
203.3 31200 28
204.0 154300 138
222.0 39870 36
310.9 62150 56
349.7 63580 57
406.1 73380 66
406.8 346500 311
407.5 22860 21
477.6 16710 15
513.6 39110 35
514.2 13670 12
551.8 55870 50
552.5 203900 183
553.2 37110 33
659.1 29900 27
659.9 21800 20
669.7 14070 13
670.5 61860 55
698.0 12220 11
699.0 12890 12
715.9 107800 97
716.8 251300 225
717.5 39000 35
754.9 112900 101
755.8 195600 175
756.6 21420 19
816.3 18670 17
817.2 11540 10
861.2 14220 13
861.8 281300 252
862.8 481000 431
863.6 46680 42
864.3 16840 15
1019.3 21280 19
1020.1 17040 15
1064.3 206700 185
1064.9 728200 653
1065.8 1114000 999
1066.7 116100 104
1067.4 37960 34
//
