ACCESSION: MSBNK-Fukuyama_Univ-FU000263
RECORD_TITLE: GlcNAcThrNAc; 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$NAME: GlcNAcThrNAc
CH$NAME: GlcNAc-beta-1-2ThrNAc (ThrNAc, 3-acetamido-3-deoxythreose)
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; O-linked glycan
CH$FORMULA: C₁₄H₂₄N₂O₉
CH$EXACT_MASS: 364.14818
CH$SMILES: OCC(O1)C(O)C(O)C(NC(C)=O)C1OC([H])(C=O)C([H])(CO)NC(C)=O
CH$IUPAC: InChI=1S/C14H24N2O9/c1-6(20)15-8(3-17)9(4-18)24-14-11(16-7(2)21)13(23)12(22)10(5-19)25-14/h4,8-14,17,19,22-23H,3,5H2,1-2H3,(H,15,20)(H,16,21)/t8-,9-,10+,11+,12+,13+,14+/m0/s1
CH$LINK: CHEMSPIDER 24606155
CH$LINK: INCHIKEY CUSVKSYUKVCGOL-UYHBOPCKSA-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$CHROMATOGRAPHY: RETENTION_TIME 5.654 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C23H35N3O10
MS$FOCUSED_ION: DERIVATIVE_MASS 513.23224
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 514.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ik9-0093100000-0b5399e059ac2c8e960c
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  203.3 9889 23
  203.8 431900 999
  264.2 9430 22
  264.8 332200 768
  265.4 9247 21
  292.8 29700 69
  310.1 10140 23
  310.7 283700 656
  311.3 12900 30
  466.9 18310 42
  467.6 83920 194
  468.3 6682 15
//