MassBank Record: FU000286

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

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

ACCESSION: FU000286
RECORD_TITLE: GalNAcFucGlcNAcGA-I; 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$NAME: GalNAcFucGlcNAcGA-I
CH$NAME: GalNAc-alpha-1-2Fuc-alpha-1-3GlcNAc-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(O2)C(OC(O3)C(NC(C)=O)C(O)C(O)C(CO)3)C(O)C(O)C(C)2)C(O)C(CO)1
CH$IUPAC: InChI=1S/C24H40N2O16/c1-8-15(32)19(36)21(42-23-13(25-9(2)30)18(35)16(33)11(6-28)40-23)24(38-8)41-20-14(26-10(3)31)22(37-5-4-27)39-12(7-29)17(20)34/h4,8,11-24,28-29,32-36H,5-7H2,1-3H3,(H,25,30)(H,26,31)/t8-,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 24606163
CH$LINK: INCHIKEY HZGGLLIOCMSPGP-XYMGAXSGSA-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$CHROMATOGRAPHY: RETENTION_TIME 8.741 min
AC$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$SPLASH: splash10-08fr-0013690500-0a75392d87684e3b2a78
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  203.3 5186 25
  203.9 61450 298
  204.5 2568 12
  209.5 2893 14
  210.2 2546 12
  331.8 13510 66
  332.5 2607 13
  349.1 8890 43
  349.7 35390 172
  350.4 7644 37
  355.6 3714 18
  366.0 7834 38
  366.6 44670 217
  367.2 6021 29
  394.6 12220 59
  412.1 46350 225
  412.8 205700 999
  413.4 13810 67
  414.1 3689 18
  511.9 3773 18
  512.9 7721 37
  539.9 6197 30
  540.8 12940 63
  551.8 6313 31
  552.4 29320 142
  553.1 13440 65
  557.9 62170 302
  558.6 191500 930
  559.3 31340 152
  560.1 6760 33
  569.5 4525 22
  714.8 5836 28
  715.8 10390 50
  760.7 38710 188
  761.4 115000 559
  762.2 49480 240
  763.2 2699 13
//