MassBank Record: MSBNK-Fukuyama_Univ-FU000286
ACCESSION: MSBNK-Fukuyama_Univ-FU000286
RECORD_TITLE: GalNAcFucGlcNAcGA-I; LC-ESI-QQ; MS2; CE:15V; [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$NAME: GalNAcFucGlcNAcGA-I
CH$NAME: GalNAc-alpha-1-2Fuc-alpha-1-3GlcNAc-beta-1-2GA (GA, glycolaldehyde)
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; O-linked glycan
CH$FORMULA: C24H40N2O16
CH$EXACT_MASS: 612.23778
CH$SMILES: O=CCOC(O1)C(NC(C)=O)C(OC(O2)C(OC(O3)C(NC(C)=O)C(O)C(O)C(CO)3)C(O)C(O)C(C)2)C(O)C(CO)1
CH$IUPAC: InChI=1S/C24H40N2O16/c1-8-15(32)19(36)21(42-23-13(25-9(2)30)18(35)16(33)11(6-28)40-23)24(38-8)41-20-14(26-10(3)31)22(37-5-4-27)39-12(7-29)17(20)34/h4,8,11-24,28-29,32-36H,5-7H2,1-3H3,(H,25,30)(H,26,31)/t8-,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER
24606163
CH$LINK: INCHIKEY
HZGGLLIOCMSPGP-XYMGAXSGSA-N
AC$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 15.0 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 8.741 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C33H51N3O17
MS$FOCUSED_ION: DERIVATIVE_MASS 761.32185
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 762.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-08fr-0013690500-0a75392d87684e3b2a78
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
203.3 5186 25
203.9 61450 298
204.5 2568 12
209.5 2893 14
210.2 2546 12
331.8 13510 66
332.5 2607 13
349.1 8890 43
349.7 35390 172
350.4 7644 37
355.6 3714 18
366.0 7834 38
366.6 44670 217
367.2 6021 29
394.6 12220 59
412.1 46350 225
412.8 205700 999
413.4 13810 67
414.1 3689 18
511.9 3773 18
512.9 7721 37
539.9 6197 30
540.8 12940 63
551.8 6313 31
552.4 29320 142
553.1 13440 65
557.9 62170 302
558.6 191500 930
559.3 31340 152
560.1 6760 33
569.5 4525 22
714.8 5836 28
715.8 10390 50
760.7 38710 188
761.4 115000 559
762.2 49480 240
763.2 2699 13
//