ACCESSION: MSBNK-Fukuyama_Univ-FU000241
RECORD_TITLE: ManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:10V; ODS
DATE: 2016.01.19 (Created 2009.08.28, modified 2011.05.06)
AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
LICENSE: CC BY-SA
COMMENT: [Chemical] Source; carrot glycoprotein

CH$NAME: ManGlcNAcFucGlcNAc
CH$NAME: Man-beta-1-4GlcNAc-beta-1-4(Fuc-alpha-1-3)GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C₂₈H₄₈N₂O₂₀
CH$EXACT_MASS: 732.28004
CH$SMILES: OCC(C1OC(O4)C(O)C(O)C(O)C4CO)OC(OC(C(OC(O3)C(O)C(O)C(O)C(C)3)2)C(OC(O)C(NC(C)=O)2)CO)C(NC(C)=O)C(O)1
CH$IUPAC: InChI=1S/C28H48N2O20/c1-7-15(36)18(39)20(41)27(44-7)50-24-14(30-9(3)35)25(43)45-12(6-33)23(24)49-26-13(29-8(2)34)17(38)22(11(5-32)47-26)48-28-21(42)19(40)16(37)10(4-31)46-28/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25+,26-,27-,28-/m0/s1
CH$LINK: CHEMSPIDER 24606148
CH$LINK: INCHIKEY ASOANYACTYMGJF-HFGADFBFSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 V
AC$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$CHROMATOGRAPHY: COLUMN_NAME Wakosil 5C18-200 2.0 mm X 250 mm (Wako)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 9/91 at 0 min, 11/89 at 60 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 26.196 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C37H59N3O21
MS$FOCUSED_ION: DERIVATIVE_MASS 881.36411
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 882.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0000000090-b39e673a8512b571ca16
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  365.7 454.0 13
  736.0 646.0 18
  880.5 555.0 16
  881.0 20210 570
  882.0 35440 999
  882.7 8434 238
  883.6 1602 45
//