MassBank Record: MSBNK-Fukuyama_Univ-FU000288
ACCESSION: MSBNK-Fukuyama_Univ-FU000288
RECORD_TITLE: GalNAcFucGlcNAcGA-I; 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$NAME: GalNAcFucGlcNAcGA-I
CH$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 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 8.825 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$SPLASH: splash10-0uxr-0089200000-02b3f94ea1f91a3d5015
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
203.3 14110 65
203.9 216800 999
204.5 10660 49
205.3 5050 23
209.3 4217 19
209.9 52180 240
210.4 2965 14
235.7 2895 13
269.9 8564 39
271.8 5964 27
287.8 5557 26
289.5 3063 14
290.3 3223 15
295.9 3966 18
309.5 2484 11
313.8 3080 14
318.0 2784 13
331.6 32450 150
332.2 4544 21
334.8 4448 20
348.7 4650 21
349.5 30020 138
350.2 10330 48
355.8 12890 59
366.0 18440 85
366.6 168900 778
367.2 25160 116
368.2 2947 14
384.4 3769 17
394.0 4376 20
394.8 22740 105
412.1 19040 88
412.8 60170 277
413.6 5226 24
512.5 14980 69
540.6 5781 27
552.3 2778 13
558.0 5214 24
558.8 9320 43
//