ACCESSION: MSBNK-Fukuyama_Univ-FU000282
RECORD_TITLE: FucGlcNAcGA; 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$NAME: FucGlcNAcGA
CH$NAME: Fuc-alpha-1-3GlcNAc-beta-1-2GA (GA, glycolaldehyde)
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; O-linked glycan
CH$FORMULA: C₁₆H₂₇NO₁₁
CH$EXACT_MASS: 409.15841
CH$SMILES: O=CCOC(O1)C(NC(C)=O)C(OC(O2)C(O)C(O)C(O)C(C)2)C(O)C(CO)1
CH$IUPAC: InChI=1S/C16H27NO11/c1-6-10(21)12(23)13(24)16(26-6)28-14-9(17-7(2)20)15(25-4-3-18)27-8(5-19)11(14)22/h3,6,8-16,19,21-24H,4-5H2,1-2H3,(H,17,20)/t6-,8+,9+,10+,11+,12+,13-,14+,15+,16-/m0/s1
CH$LINK: CHEMSPIDER 24606161
CH$LINK: INCHIKEY ZMHFWGFDQOCSHY-GEHFNBAWSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 25.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 898 L/Hr
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.494 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.08 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C25H38N2O12
MS$FOCUSED_ION: DERIVATIVE_MASS 558.24247
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 559.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0i00-0059510000-d0479a8cca23ec485037
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  203.2 9414 22
  203.9 305600 725
  204.4 9879 23
  209.3 10820 26
  209.9 121400 288
  318.0 4965 12
  319.5 4375 10
  334.4 8955 21
  349.0 21520 51
  349.7 98970 235
  350.3 7354 17
  355.6 33740 80
  366.0 27800 66
  366.6 421300 999
  367.2 20260 48
  384.5 8592 20
  394.0 12980 31
  394.7 92910 220
  395.3 7744 18
  412.0 37010 88
  412.6 408300 968
  413.3 13290 32
  511.8 6937 16
  512.6 39160 93
  513.2 6716 16
  522.4 5419 13
  539.8 14660 35
  540.6 47360 112
  558.3 34540 82
  559.0 14420 34
//