ACCESSION: MSBNK-Fukuyama_Univ-FU000276
RECORD_TITLE: GalNAcFucGlcNAcThrNAc-II; 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$NAME: GalNAcFucGlcNAcThrNAc-II
CH$NAME: GalNAc-beta-1-4(Fuc-alpha-1-3)GlcNAc-beta-1-2ThrNAc (ThrNAc, 3-acetamido-3-deoxythreose)
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; O-linked glycan
CH$FORMULA: C28H47N3O18
CH$EXACT_MASS: 713.28546
CH$SMILES: N(C(C(OC(C(OC(O3)C(O)C(O)C(O)C(C)3)2)C(OC(C(NC(C)=O)2)OC(C=O)(C(CO)(NC(C)=O)[H])[H])CO)1)C(O)C(O)C(CO)O1)C(C)=O
CH$IUPAC: InChI=1S/C28H47N3O18/c1-9-19(39)22(42)23(43)28(44-9)49-25-18(31-12(4)38)27(45-14(6-33)13(5-32)29-10(2)36)47-16(8-35)24(25)48-26-17(30-11(3)37)21(41)20(40)15(7-34)46-26/h6,9,13-28,32,34-35,39-43H,5,7-8H2,1-4H3,(H,29,36)(H,30,37)(H,31,38)/t9-,13-,14-,15+,16+,17+,18+,19+,20-,21+,22+,23-,24+,25+,26-,27+,28-/m0/s1
CH$LINK: CHEMSPIDER
24606159
CH$LINK: INCHIKEY
MZEGXLYZBJHREF-LNVKAKPNSA-N
AC$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_METHOD 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 15.923 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C37H58N4O19
MS$FOCUSED_ION: DERIVATIVE_MASS 862.36953
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 863.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0zfr-0094620000-928cd1c142654848b0be
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
203.2 20890 56
203.8 370300 999
204.4 29380 79
205.4 5421 15
221.8 72100 195
222.5 3795 10
264.9 26520 72
310.1 9015 24
310.8 115700 312
311.6 6348 17
313.6 5803 16
349.1 19670 53
349.8 73870 199
367.2 3827 10
388.1 5734 15
388.9 7920 21
405.9 45560 123
406.6 241600 652
407.2 58320 157
418.6 11190 30
467.7 11460 31
477.9 5531 15
512.9 9429 25
513.8 24340 66
551.7 10820 29
552.4 70090 189
553.2 14500 39
715.7 7037 19
716.7 12390 33
862.8 4605 12
//
