ACCESSION: MSBNK-Fukuyama_Univ-FU000279
RECORD_TITLE: GalNAc2FucGlcNAcThrNAc; 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$NAME: GalNAc2FucGlcNAcThrNAc
CH$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 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 21.552 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$SPLASH: splash10-0rk9-3054962640-e304290a0c76ee3806de
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
203.3 39370 52
203.9 490900 644
204.5 11450 15
221.3 12960 17
221.9 112900 148
222.4 7695 10
264.9 24540 32
310.2 17490 23
310.8 172500 226
311.5 16090 21
313.7 8756 11
331.6 8793 12
349.1 15930 21
349.6 176300 231
350.3 22880 30
367.5 20240 27
368.2 10400 14
388.7 15350 20
406.0 105200 138
406.7 761600 999
407.3 58770 77
408.1 10680 14
418.7 12140 16
456.9 22500 30
466.9 10420 14
467.6 52960 69
477.5 23560 31
513.0 31010 41
513.7 115400 151
514.5 16000 21
551.8 53830 71
552.5 415000 544
553.2 131600 173
554.1 13980 18
570.5 8815 12
612.8 8433 11
613.7 17290 23
658.7 18110 24
659.4 38160 50
660.2 28180 37
669.9 49310 65
670.8 72510 95
698.5 18270 24
715.8 124100 163
716.7 312500 410
717.5 59780 78
718.2 15020 20
754.8 65730 86
755.6 192800 253
756.3 25040 33
757.1 7835 10
815.9 9753 13
816.8 16870 22
844.3 8998 12
861.4 30250 40
862.0 182100 239
862.8 223100 293
863.4 25610 34
864.2 17440 23
1019.8 9518 12
1064.3 39710 52
1065.0 120800 158
1065.9 166500 218
1066.7 26880 35
1067.4 13550 18
//