MassBank Record: MSBNK-Fukuyama_Univ-FU000289
ACCESSION: MSBNK-Fukuyama_Univ-FU000289
RECORD_TITLE: GalNAcFucGlcNAcGA-II; 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$NAME: GalNAcFucGlcNAcGA-II
CH$NAME: GalNAc-beta-1-4(Fuc-alpha-1-3)GlcNAc-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(O3)C(O)C(O)C(O)C(C)3)C(OC(O2)C(NC(C)=O)C(O)C(O)C(CO)2)C(CO)1
CH$IUPAC: InChI=1S/C24H40N2O16/c1-8-15(32)18(35)19(36)24(38-8)42-21-14(26-10(3)31)22(37-5-4-27)40-12(7-29)20(21)41-23-13(25-9(2)30)17(34)16(33)11(6-28)39-23/h4,8,11-24,28-29,32-36H,5-7H2,1-3H3,(H,25,30)(H,26,31)/t8-,11+,12+,13+,14+,15+,16-,17+,18+,19-,20+,21+,22+,23-,24-/m0/s1
CH$LINK: CHEMSPIDER
24606164
CH$LINK: INCHIKEY
HVUVLPLEPNJPQG-MKZPGMNCSA-N
AC$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 11.824 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$SPLASH: splash10-0ik9-0025673900-cb7b99b13c21ca3b9833
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
203.2 1016 20
203.9 25500 504
204.8 1946 38
209.6 1415 28
221.7 5895 117
222.3 938.0 19
253.2 918.0 18
299.5 1080 21
313.2 1109 22
317.2 798.0 16
317.9 4237 84
349.4 29800 589
350.2 10530 208
351.0 693.0 14
355.5 809.0 16
366.5 4088 81
367.5 3542 70
376.0 2987 59
376.7 12930 256
377.4 2524 50
378.2 782.0 15
389.2 1034 20
394.0 1325 26
394.7 2407 48
406.0 9575 189
406.7 33430 661
407.3 10890 215
408.0 543.0 11
411.6 727.0 14
412.3 17820 352
413.0 19520 386
413.8 1628 32
426.4 887.0 18
512.0 984.0 19
522.3 3438 68
540.9 864.0 17
548.5 587.0 12
551.6 3036 60
552.2 42860 847
553.0 22490 445
553.8 3500 69
557.7 3188 63
558.4 9061 179
559.1 5061 100
569.0 1040 21
569.7 2878 57
596.8 5613 111
597.6 12330 244
598.3 1461 29
614.6 6571 130
615.3 33410 660
616.1 16400 324
617.2 782.0 15
700.3 543.0 11
714.7 2074 41
715.5 2423 48
734.7 1104 22
742.8 10900 215
743.7 8988 178
744.5 2872 57
760.4 8734 173
761.0 42960 849
761.9 50540 999
762.7 3955 78
//