ACCESSION: MSBNK-Fukuyama_Univ-FU000287
RECORD_TITLE: GalNAcFucGlcNAcGA-I; 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$NAME: GalNAcFucGlcNAcGA-I
CH$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$EXACT_MASS: 612.23778
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.783 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B 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$SPLASH: splash10-0j4i-0049530000-1506cdb44fadf4b04858
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  203.3 11120 66
  203.9 149700 884
  204.5 4242 25
  209.3 3501 21
  210.0 30270 179
  269.7 3195 19
  287.9 1856 11
  289.8 1812 11
  314.0 2464 15
  318.1 3579 21
  331.1 5823 34
  331.8 40400 239
  332.4 4433 26
  334.9 2764 16
  349.2 13600 80
  349.8 57600 340
  350.4 4476 26
  351.4 1854 11
  355.6 11630 69
  356.3 3413 20
  366.0 13620 80
  366.7 156700 925
  367.4 19590 116
  368.0 3297 19
  384.3 2142 13
  394.4 21760 128
  395.1 10130 60
  406.3 2043 12
  412.0 16350 97
  412.6 169200 999
  413.2 29460 174
  414.1 4320 26
  512.1 9885 58
  513.0 6840 40
  540.1 6159 36
  540.8 10750 63
  551.8 3925 23
  552.5 16220 96
  553.2 4825 28
  557.8 19390 114
  558.6 73760 435
  559.3 10010 59
  569.8 3404 20
  714.9 2219 13
  716.1 2798 17
  760.9 7841 46
  761.9 17120 101
  762.6 1748 10
//