MassBank Record: FU000278

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GalNAc2FucGlcNAcThrNAc; LC-ESI-QQ; MS2; CE:20V; [M+H]+

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

ACCESSION: FU000278
RECORD_TITLE: GalNAc2FucGlcNAcThrNAc; 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$NAME: GalNAc2FucGlcNAcThrNAc
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.510 min
AC$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$SPLASH: splash10-03xr-9000110230-2f7dd4fb2b98788f9e5d
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  203.3 31200 28
  204.0 154300 138
  222.0 39870 36
  310.9 62150 56
  349.7 63580 57
  406.1 73380 66
  406.8 346500 311
  407.5 22860 21
  477.6 16710 15
  513.6 39110 35
  514.2 13670 12
  551.8 55870 50
  552.5 203900 183
  553.2 37110 33
  659.1 29900 27
  659.9 21800 20
  669.7 14070 13
  670.5 61860 55
  698.0 12220 11
  699.0 12890 12
  715.9 107800 97
  716.8 251300 225
  717.5 39000 35
  754.9 112900 101
  755.8 195600 175
  756.6 21420 19
  816.3 18670 17
  817.2 11540 10
  861.2 14220 13
  861.8 281300 252
  862.8 481000 431
  863.6 46680 42
  864.3 16840 15
  1019.3 21280 19
  1020.1 17040 15
  1064.3 206700 185
  1064.9 728200 653
  1065.8 1114000 999
  1066.7 116100 104
  1067.4 37960 34
//