MassBank Record: FU000266

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FucGlcNAcThrNAc; LC-ESI-QQ; MS2; CE:20V; [M+H]+

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

ACCESSION: FU000266
RECORD_TITLE: FucGlcNAcThrNAc; 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$NAME: FucGlcNAcThrNAc
CH$NAME: Fuc-alpha-1-3GlcNAc-beta-1-2ThrNAc (ThrNAc, 3-acetamido-3-deoxythreose)
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; O-linked glycan
CH$FORMULA: C20H34N2O13
CH$EXACT_MASS: 510.2060900000000174259184859693050384521484375
CH$SMILES: CC(=O)NC([H])(CO)C([H])(C=O)OC(O1)C(NC(C)=O)C(OC(O2)C(O)C(O)C(O)C(C)2)C(O)C(CO)1
CH$IUPAC: InChI=1S/C20H34N2O13/c1-7-14(28)16(30)17(31)20(32-7)35-18-13(22-9(3)27)19(34-12(6-25)15(18)29)33-11(5-24)10(4-23)21-8(2)26/h5,7,10-20,23,25,28-31H,4,6H2,1-3H3,(H,21,26)(H,22,27)/t7-,10-,11-,12+,13+,14+,15+,16+,17-,18+,19+,20-/m0/s1
CH$LINK: CHEMSPIDER 24606156
CH$LINK: INCHIKEY HJGQTBSNOJLBTK-HQXYHDJISA-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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.555 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C29H45N3O14
MS$FOCUSED_ION: DERIVATIVE_MASS 659.29015
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 660.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ik9-0089131000-3ca410d341d53ab9c10e
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  203.3 11300 76
  203.9 148900 999
  204.5 4209 28
  264.8 24830 167
  265.4 2994 20
  292.7 2097 14
  310.2 9650 65
  310.9 122800 824
  311.5 4058 27
  312.3 1538 10
  349.1 8869 60
  349.7 44750 300
  350.4 4321 29
  410.6 1665 11
  456.2 6331 42
  457.0 7158 48
  461.0 1593 11
  467.5 17510 117
  468.2 3212 22
  512.9 18390 123
  513.6 47480 319
  514.3 7002 47
  612.8 3193 21
  613.8 5192 35
  658.9 6224 42
  659.8 12640 85
  660.7 1855 12
//