ACCESSION: MSBNK-Fukuyama_Univ-FU000242
RECORD_TITLE: ManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:20V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 26.035 min
AC$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$SPLASH: splash10-001i-0003030390-781c42e3a57347b2bbd9
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  324.7 465.0 30
  353.3 301.0 19
  365.4 4137 265
  366.2 2486 160
  370.2 635.0 41
  370.9 2424 156
  371.5 214.0 14
  403.2 200.0 13
  511.3 1184 76
  512.0 1666 107
  513.3 299.0 19
  515.9 764.0 49
  516.6 3278 210
  517.4 313.0 20
  526.8 164.0 11
  573.3 1288 83
  574.3 1299 83
  627.9 194.0 12
  672.2 200.0 13
  688.6 224.0 14
  689.4 181.0 12
  690.2 441.0 28
  692.3 232.0 15
  703.8 158.0 10
  719.9 227.0 15
  720.6 247.0 16
  729.6 164.0 11
  735.2 3785 243
  736.1 3250 209
  736.8 603.0 39
  737.4 181.0 12
  785.0 483.0 31
  824.5 211.0 14
  835.4 187.0 12
  836.1 189.0 12
  836.8 192.0 12
  864.0 192.0 12
  880.7 1270 81
  881.4 15570 999
  882.3 8766 562
  883.2 699.0 45
//