ACCESSION: MSBNK-Fukuyama_Univ-FU000268
RECORD_TITLE: GalNAcGlcNAcThrNAc; 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$NAME: GalNAcGlcNAcThrNAc
CH$NAME: GalNAc-beta-1-4GlcNAc-beta-1-2ThrNAc (ThrNAc, 3-acetamido-3-deoxythreose)
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; O-linked glycan
CH$FORMULA: C₂₂H₃₇N₃O₁₄
CH$EXACT_MASS: 567.22755
CH$SMILES: CC(=O)NC(C(O)2)C(OC(CO)C(O)2)OC(C(CO)1)C(O)C(NC(C)=O)C(O1)OC([H])(C=O)C([H])(CO)NC(C)=O
CH$IUPAC: InChI=1S/C22H37N3O14/c1-8(30)23-11(4-26)12(5-27)36-21-16(25-10(3)32)19(35)20(14(7-29)38-21)39-22-15(24-9(2)31)18(34)17(33)13(6-28)37-22/h5,11-22,26,28-29,33-35H,4,6-7H2,1-3H3,(H,23,30)(H,24,31)(H,25,32)/t11-,12-,13+,14+,15+,16+,17-,18+,19+,20+,21+,22-/m0/s1
CH$LINK: CHEMSPIDER 24606157
CH$LINK: INCHIKEY TVGWIJGBIULYAO-RZDKZDEYSA-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$CHROMATOGRAPHY: RETENTION_TIME 9.903 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C31H48N4O15
MS$FOCUSED_ION: DERIVATIVE_MASS 716.31162
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 717.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0aor-0021910600-ca57056b2b76c57a2ffa
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  203.9 587700 197
  221.8 235200 79
  264.9 46860 16
  310.8 530700 178
  406.0 72120 24
  406.6 2980000 999
  467.6 77220 26
  477.6 42930 14
  512.9 49580 17
  513.6 362400 121
  514.2 65030 22
  669.8 35890 12
  670.6 63930 21
  715.8 561700 188
  716.5 1654000 554
  717.1 127600 43
//