ACCESSION: MSBNK-Fukuyama_Univ-FU000294
RECORD_TITLE: GalNAc2FucGlcNAcGA; 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$NAME: GalNAc2FucGlcNAcGA
CH$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 25.0 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 17.540 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$SPLASH: splash10-0zfr-0065952100-98b690d2af961d4f7334
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
203.3 12630 40
203.9 315400 999
204.5 6268 20
205.2 3440 11
210.0 16860 53
221.3 5741 18
221.9 45530 144
287.8 3286 10
317.7 17330 55
318.4 3395 11
331.6 12310 39
349.0 6804 22
349.6 103700 328
350.3 20400 65
358.8 3227 10
366.0 15720 50
366.7 61170 194
367.4 11870 38
376.1 10950 35
376.8 39290 124
377.7 3170 10
389.0 4487 14
394.4 18740 59
395.1 6688 21
406.1 57270 181
406.7 313700 994
407.3 3309 10
408.0 8859 28
412.0 17710 56
412.6 158900 503
413.3 17990 57
414.0 4881 15
512.6 3656 12
540.8 3685 12
551.4 4866 15
552.0 61040 193
552.8 115900 367
553.6 12020 38
558.0 16990 54
558.8 24480 78
560.0 3492 11
568.6 8006 25
569.3 29060 92
570.2 14880 47
571.0 3163 10
596.5 4605 15
597.2 24540 78
598.0 11070 35
614.9 58510 185
615.7 75230 238
616.4 16940 54
715.5 8192 26
743.4 11240 36
754.8 15120 48
755.7 25170 80
756.6 3195 10
760.8 10440 33
761.8 26670 84
762.6 4927 16
964.7 6553 21
//