ACCESSION: MSBNK-Fukuyama_Univ-FU000269
RECORD_TITLE: GalNAcGlcNAcThrNAc; 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$NAME: GalNAcGlcNAcThrNAc
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.920 min
AC$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$SPLASH: splash10-0pb9-0072900000-3219cdb23796963b7274
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  203.9 1662000 697
  221.8 560500 235
  264.9 177400 74
  310.8 765900 321
  388.8 44170 19
  406.0 76560 32
  406.6 2382000 999
  407.2 82190 34
  418.8 40680 17
  467.1 40680 17
  467.7 143700 60
  477.4 25240 11
  513.4 193300 81
  514.2 54040 23
  670.6 30190 13
  715.8 80630 34
  716.7 141300 59
//