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MassBank Record: FU000271

GalNAcFucGlcNAcThrNAc-I; LC-ESI-QQ; MS2; CE:15V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: FU000271
RECORD_TITLE: GalNAcFucGlcNAcThrNAc-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$NAME: GalNAcFucGlcNAcThrNAc-I
CH$NAME: GalNAc-alpha-1-2Fuc-alpha-1-3GlcNAc-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(O)2)C(OC(C3O)C(NC(C)=O)C(OC(C=O)(C(CO)(NC(C)=O)[H])[H])OC3CO)OC(C)C2O)1)C(O)C(O)C(CO)O1)C(C)=O
CH$IUPAC: InChI=1S/C28H47N3O18/c1-9-19(39)23(43)25(49-26-17(30-11(3)37)22(42)20(40)15(7-34)46-26)28(44-9)48-24-18(31-12(4)38)27(47-16(8-35)21(24)41)45-14(6-33)13(5-32)29-10(2)36/h6,9,13-28,32,34-35,39-43H,5,7-8H2,1-4H3,(H,29,36)(H,30,37)(H,31,38)/t9-,13-,14-,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26+,27+,28-/m0/s1
CH$LINK: CHEMSPIDER 24606158
CH$LINK: INCHIKEY YUNDIYNGCYJSTC-IFFAFSIISA-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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.123 min
AC$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$SPLASH: splash10-03di-0000044090-c1e0a1c623725ece6aa9
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  203.9 38810 91
  310.8 33520 79
  349.0 4746 11
  349.6 31040 73
  350.2 6433 15
  456.8 7745 18
  467.3 10090 24
  512.8 18170 43
  513.5 185700 435
  514.2 57690 135
  515.0 7335 17
  551.7 22390 52
  552.4 112200 263
  553.1 27800 65
  553.9 4463 10
  613.0 9966 23
  613.9 10000 23
  658.9 162600 381
  659.8 275900 646
  660.4 36280 85
  661.1 9865 23
  670.4 5308 12
  815.7 8497 20
  816.6 19330 45
  861.3 46960 110
  861.9 372300 872
  862.8 426500 999
  863.5 59770 140
  864.2 21620 51
//

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