MassBank Record: FU000279

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GalNAc2FucGlcNAcThrNAc; LC-ESI-QQ; MS2; CE:25V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: FU000279
RECORD_TITLE: GalNAc2FucGlcNAcThrNAc; LC-ESI-QQ; MS2; CE:25V; [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$NAME: GalNAc2FucGlcNAcThrNAc
CH$NAME: GalNAc-beta-1-4(GalNAc-alpha-1-2Fuc-alpha-1-3)GlcNAc-beta-1-2ThrNAc (ThrNAc, 3-acetamido-3-deoxythreose)
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; O-linked glycan
CH$FORMULA: C36H60N4O23
CH$EXACT_MASS: 916.36482999999998355633579194545745849609375
CH$SMILES: O(C(C4NC(C)=O)C(C(CO)OC4OC(C=O)(C(NC(C)=O)(CO)[H])[H])OC(O3)C(C(O)C(O)C(CO)3)NC(C)=O)C(O2)C(C(O)C(C2C)O)OC(O1)C(NC(C)=O)C(C(O)C1CO)O
CH$IUPAC: InChI=1S/C36H60N4O23/c1-11-24(50)29(55)32(63-34-22(39-14(4)48)28(54)26(52)19(9-44)59-34)36(56-11)62-31-23(40-15(5)49)35(57-17(7-42)16(6-41)37-12(2)46)60-20(10-45)30(31)61-33-21(38-13(3)47)27(53)25(51)18(8-43)58-33/h7,11,16-36,41,43-45,50-55H,6,8-10H2,1-5H3,(H,37,46)(H,38,47)(H,39,48)(H,40,49)/t11-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32-,33-,34+,35+,36-/m0/s1
CH$LINK: CHEMSPIDER 24606160
CH$LINK: INCHIKEY SVVDSOGSSNNTFJ-HGRKVVHBSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 25.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.552 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C45H71N5O24
MS$FOCUSED_ION: DERIVATIVE_MASS 1065.44890
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1066.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0rk9-3054962640-e304290a0c76ee3806de
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  203.3 39370 52
  203.9 490900 644
  204.5 11450 15
  221.3 12960 17
  221.9 112900 148
  222.4 7695 10
  264.9 24540 32
  310.2 17490 23
  310.8 172500 226
  311.5 16090 21
  313.7 8756 11
  331.6 8793 12
  349.1 15930 21
  349.6 176300 231
  350.3 22880 30
  367.5 20240 27
  368.2 10400 14
  388.7 15350 20
  406.0 105200 138
  406.7 761600 999
  407.3 58770 77
  408.1 10680 14
  418.7 12140 16
  456.9 22500 30
  466.9 10420 14
  467.6 52960 69
  477.5 23560 31
  513.0 31010 41
  513.7 115400 151
  514.5 16000 21
  551.8 53830 71
  552.5 415000 544
  553.2 131600 173
  554.1 13980 18
  570.5 8815 12
  612.8 8433 11
  613.7 17290 23
  658.7 18110 24
  659.4 38160 50
  660.2 28180 37
  669.9 49310 65
  670.8 72510 95
  698.5 18270 24
  715.8 124100 163
  716.7 312500 410
  717.5 59780 78
  718.2 15020 20
  754.8 65730 86
  755.6 192800 253
  756.3 25040 33
  757.1 7835 10
  815.9 9753 13
  816.8 16870 22
  844.3 8998 12
  861.4 30250 40
  862.0 182100 239
  862.8 223100 293
  863.4 25610 34
  864.2 17440 23
  1019.8 9518 12
  1064.3 39710 52
  1065.0 120800 158
  1065.9 166500 218
  1066.7 26880 35
  1067.4 13550 18
//