ACCESSION: MSBNK-Fukuyama_Univ-FU000262
RECORD_TITLE: GlcNAcThrNAc; 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$NAME: GlcNAcThrNAc
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.562 min
AC$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$SPLASH: splash10-0ik9-0098220000-30e2d02efbe2f56b7187
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  203.3 12360 19
  203.9 549000 823
  264.7 176800 265
  292.6 13100 20
  310.2 17490 26
  310.8 666300 999
  311.3 15190 23
  466.9 24560 37
  467.6 145000 217
  468.2 10640 16
  485.6 10260 15
  513.0 37310 56
  513.6 142500 214
  514.2 13200 20
//