ACCESSION: MSBNK-Fukuyama_Univ-FU000272
RECORD_TITLE: GalNAcFucGlcNAcThrNAc-I; 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$NAME: GalNAcFucGlcNAcThrNAc-I
CH$NAME: GalNAc-alpha-1-2Fuc-alpha-1-3GlcNAc-beta-1-2ThrNAc (ThrNAc, 3-acetamido-3-deoxythreose)
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; O-linked glycan
CH$FORMULA: C₂₈H₄₇N₃O₁₈
CH$EXACT_MASS: 713.28546
CH$SMILES: N(C(C(OC(C(O)2)C(OC(C3O)C(NC(C)=O)C(OC(C=O)(C(CO)(NC(C)=O)[H])[H])OC3CO)OC(C)C2O)1)C(O)C(O)C(CO)O1)C(C)=O
CH$IUPAC: InChI=1S/C28H47N3O18/c1-9-19(39)23(43)25(49-26-17(30-11(3)37)22(42)20(40)15(7-34)46-26)28(44-9)48-24-18(31-12(4)38)27(47-16(8-35)21(24)41)45-14(6-33)13(5-32)29-10(2)36/h6,9,13-28,32,34-35,39-43H,5,7-8H2,1-4H3,(H,29,36)(H,30,37)(H,31,38)/t9-,13-,14-,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26+,27+,28-/m0/s1
CH$LINK: CHEMSPIDER 24606158
CH$LINK: INCHIKEY YUNDIYNGCYJSTC-IFFAFSIISA-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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.089 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C37H58N4O19
MS$FOCUSED_ION: DERIVATIVE_MASS 862.36953
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 863.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0024196020-0b2adb726e76ee202c2e
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  203.3 15440 43
  203.9 147000 412
  204.5 3711 10
  264.9 16980 48
  270.1 3606 10
  310.1 12510 35
  310.8 149000 418
  311.4 12490 35
  312.1 5015 14
  331.1 3757 11
  331.7 23100 65
  349.0 6280 18
  349.5 96900 272
  350.3 26240 74
  456.0 9597 27
  456.7 24790 70
  467.6 39950 112
  468.4 4207 12
  512.8 44760 125
  513.5 356300 999
  514.2 89370 251
  515.0 9190 26
  551.6 5779 16
  552.2 100400 282
  553.0 67090 188
  553.7 8737 24
  612.8 16320 46
  613.7 26350 74
  658.8 93050 261
  659.6 240800 675
  660.3 61970 174
  661.0 10540 30
  670.1 3626 10
  671.0 6089 17
  815.8 7963 22
  816.9 16170 45
  861.6 36670 103
  862.6 73830 207
  863.4 24210 68
//