MassBank Record: FU000290

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

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

ACCESSION: FU000290
RECORD_TITLE: GalNAcFucGlcNAcGA-II; 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$NAME: GalNAcFucGlcNAcGA-II
CH$NAME: GalNAc-beta-1-4(Fuc-alpha-1-3)GlcNAc-beta-1-2GA (GA, glycolaldehyde)
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; O-linked glycan
CH$FORMULA: C24H40N2O16
CH$EXACT_MASS: 612.2377800000000434010871686041355133056640625
CH$SMILES: O=CCOC(O1)C(NC(C)=O)C(OC(O3)C(O)C(O)C(O)C(C)3)C(OC(O2)C(NC(C)=O)C(O)C(O)C(CO)2)C(CO)1
CH$IUPAC: InChI=1S/C24H40N2O16/c1-8-15(32)18(35)19(36)24(38-8)42-21-14(26-10(3)31)22(37-5-4-27)40-12(7-29)20(21)41-23-13(25-9(2)30)17(34)16(33)11(6-28)39-23/h4,8,11-24,28-29,32-36H,5-7H2,1-3H3,(H,25,30)(H,26,31)/t8-,11+,12+,13+,14+,15+,16-,17+,18+,19-,20+,21+,22+,23-,24-/m0/s1
CH$LINK: CHEMSPIDER 24606164
CH$LINK: INCHIKEY HVUVLPLEPNJPQG-MKZPGMNCSA-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$CHROMATOGRAPHY: RETENTION_TIME 11.866 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C33H51N3O17
MS$FOCUSED_ION: DERIVATIVE_MASS 761.32185
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 762.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0zfr-0079840100-932cf2747ec7ae9e037a
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  203.3 8468 115
  204.0 73690 999
  204.9 1222 17
  205.8 1152 16
  209.4 1206 16
  210.1 1762 24
  221.4 1309 18
  222.0 14760 200
  271.6 837.0 11
  287.9 3712 50
  300.0 1631 22
  309.5 940.0 13
  317.5 9058 123
  318.3 3155 43
  331.9 1613 22
  349.0 4670 63
  349.7 45140 612
  350.4 3307 45
  355.5 3844 52
  358.1 1079 15
  358.9 1609 22
  366.3 8782 119
  367.2 9468 128
  368.0 1829 25
  376.1 6494 88
  376.8 14660 199
  388.9 834.0 11
  394.2 2485 34
  394.8 8522 116
  395.9 742.0 10
  405.8 4727 64
  406.4 48630 659
  407.1 22530 305
  407.9 1726 23
  411.9 1688 23
  412.6 37810 513
  413.3 8838 120
  463.0 1084 15
  494.8 1357 18
  512.0 1661 23
  512.8 1610 22
  523.0 826.0 11
  524.5 739.0 10
  534.1 1103 15
  548.0 1296 18
  548.8 2675 36
  551.8 11400 155
  552.5 22900 310
  553.3 3981 54
  554.1 1318 18
  557.9 3669 50
  558.8 6221 84
  569.0 3007 41
  569.9 1952 26
  570.9 1026 14
  597.5 3614 49
  614.6 1922 26
  615.2 5475 74
  616.2 2921 40
  716.1 1772 24
  743.2 2875 39
  744.1 3772 51
  751.8 839.0 11
  760.5 2265 31
  761.2 11600 157
  762.1 3122 42
  762.9 753.0 10
//