MassBank Record: MSBNK-Fukuyama_Univ-FU000290
ACCESSION: MSBNK-Fukuyama_Univ-FU000290
RECORD_TITLE: GalNAcFucGlcNAcGA-II; 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$NAME: GalNAcFucGlcNAcGA-II
CH$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 20.0 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 11.866 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$SPLASH: splash10-0zfr-0079840100-932cf2747ec7ae9e037a
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
203.3 8468 115
204.0 73690 999
204.9 1222 17
205.8 1152 16
209.4 1206 16
210.1 1762 24
221.4 1309 18
222.0 14760 200
271.6 837.0 11
287.9 3712 50
300.0 1631 22
309.5 940.0 13
317.5 9058 123
318.3 3155 43
331.9 1613 22
349.0 4670 63
349.7 45140 612
350.4 3307 45
355.5 3844 52
358.1 1079 15
358.9 1609 22
366.3 8782 119
367.2 9468 128
368.0 1829 25
376.1 6494 88
376.8 14660 199
388.9 834.0 11
394.2 2485 34
394.8 8522 116
395.9 742.0 10
405.8 4727 64
406.4 48630 659
407.1 22530 305
407.9 1726 23
411.9 1688 23
412.6 37810 513
413.3 8838 120
463.0 1084 15
494.8 1357 18
512.0 1661 23
512.8 1610 22
523.0 826.0 11
524.5 739.0 10
534.1 1103 15
548.0 1296 18
548.8 2675 36
551.8 11400 155
552.5 22900 310
553.3 3981 54
554.1 1318 18
557.9 3669 50
558.8 6221 84
569.0 3007 41
569.9 1952 26
570.9 1026 14
597.5 3614 49
614.6 1922 26
615.2 5475 74
616.2 2921 40
716.1 1772 24
743.2 2875 39
744.1 3772 51
751.8 839.0 11
760.5 2265 31
761.2 11600 157
762.1 3122 42
762.9 753.0 10
//