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MassBank Record: FU000274

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

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

ACCESSION: FU000274
RECORD_TITLE: GalNAcFucGlcNAcThrNAc-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$NAME: GalNAcFucGlcNAcThrNAc-II
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.813 min
AC$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$SPLASH: splash10-03di-0000130190-d06a7069e91cbfd41569
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  203.9 33370 80
  221.8 11390 27
  310.8 30470 73
  349.6 23370 56
  405.8 17040 41
  406.6 101600 244
  407.2 13800 33
  456.5 5064 12
  477.4 8047 19
  513.6 23200 56
  514.3 5322 13
  551.8 57720 138
  552.6 174300 418
  553.3 25390 61
  554.1 4899 12
  659.3 15030 36
  660.0 8290 20
  670.4 4376 10
  698.4 11880 29
  715.9 88450 212
  716.9 85000 204
  717.5 6812 16
  718.2 4511 11
  816.1 5992 14
  844.0 5989 14
  844.8 5455 13
  861.1 13360 32
  861.7 268500 644
  862.6 416400 999
  863.2 108800 261
  864.1 14640 35
//

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