MassBank Record: FU000289

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GalNAcFucGlcNAcGA-II; LC-ESI-QQ; MS2; CE:15V; [M+H]+

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

ACCESSION: FU000289
RECORD_TITLE: GalNAcFucGlcNAcGA-II; LC-ESI-QQ; MS2; CE:15V; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 15.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.824 min
AC$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$SPLASH: splash10-0ik9-0025673900-cb7b99b13c21ca3b9833
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  203.2 1016 20
  203.9 25500 504
  204.8 1946 38
  209.6 1415 28
  221.7 5895 117
  222.3 938.0 19
  253.2 918.0 18
  299.5 1080 21
  313.2 1109 22
  317.2 798.0 16
  317.9 4237 84
  349.4 29800 589
  350.2 10530 208
  351.0 693.0 14
  355.5 809.0 16
  366.5 4088 81
  367.5 3542 70
  376.0 2987 59
  376.7 12930 256
  377.4 2524 50
  378.2 782.0 15
  389.2 1034 20
  394.0 1325 26
  394.7 2407 48
  406.0 9575 189
  406.7 33430 661
  407.3 10890 215
  408.0 543.0 11
  411.6 727.0 14
  412.3 17820 352
  413.0 19520 386
  413.8 1628 32
  426.4 887.0 18
  512.0 984.0 19
  522.3 3438 68
  540.9 864.0 17
  548.5 587.0 12
  551.6 3036 60
  552.2 42860 847
  553.0 22490 445
  553.8 3500 69
  557.7 3188 63
  558.4 9061 179
  559.1 5061 100
  569.0 1040 21
  569.7 2878 57
  596.8 5613 111
  597.6 12330 244
  598.3 1461 29
  614.6 6571 130
  615.3 33410 660
  616.1 16400 324
  617.2 782.0 15
  700.3 543.0 11
  714.7 2074 41
  715.5 2423 48
  734.7 1104 22
  742.8 10900 215
  743.7 8988 178
  744.5 2872 57
  760.4 8734 173
  761.0 42960 849
  761.9 50540 999
  762.7 3955 78
//