ACCESSION: MSBNK-Fukuyama_Univ-FU000293
RECORD_TITLE: GalNAc2FucGlcNAcGA; 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$NAME: GalNAc2FucGlcNAcGA
CH$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 20.0 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 17.473 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$SPLASH: splash10-0ik9-0033986806-b5dc2c8b8c0ee715369a
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
203.3 17350 96
204.0 109400 607
205.1 2477 14
210.0 2343 13
221.9 14940 83
318.0 5034 28
331.4 4346 24
332.1 1852 10
349.1 7505 42
349.7 64210 356
350.4 9781 54
352.2 1873 10
366.2 5717 32
366.9 17900 99
367.7 4975 28
375.9 3981 22
376.5 19680 109
377.3 4356 24
388.4 3182 18
394.1 2147 12
394.8 7424 41
405.9 27450 152
406.5 180000 999
407.2 33340 185
407.9 5878 33
411.9 14060 78
412.6 116900 649
413.3 26230 146
414.0 4309 24
516.3 2559 14
522.4 3271 18
534.9 3264 18
540.9 3258 18
552.0 65210 362
552.7 118500 658
553.5 10060 56
554.2 2401 13
558.0 21680 120
558.7 41020 228
559.8 3148 17
568.8 15160 84
569.5 36900 205
570.4 13350 74
571.1 3765 21
596.7 15810 88
597.7 41180 229
598.4 5516 31
614.7 62500 347
615.5 169300 940
616.2 51270 285
617.0 7309 41
714.8 3124 17
715.7 9546 53
742.4 2154 12
743.0 6044 34
744.0 8450 47
744.7 2098 12
754.5 14240 79
755.1 35080 195
755.9 59360 329
756.7 6453 36
760.5 17400 97
761.2 131500 730
762.1 64980 361
763.0 8830 49
772.8 3091 17
818.5 2624 15
918.2 5680 32
918.9 5918 33
963.2 21820 121
963.9 96500 536
964.9 123600 686
965.7 18410 102
966.4 6091 34
//