ACCESSION: MSBNK-Fukuyama_Univ-FU000243
RECORD_TITLE: ManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:30V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 25.825 min
AC$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$SPLASH: splash10-00xr-0009020000-f48cc6633b68dc713179
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  306.5 186.0 14
  323.9 298.0 23
  324.6 798.0 61
  325.3 311.0 24
  329.2 231.0 18
  335.2 155.0 12
  347.5 213.0 16
  351.6 239.0 18
  365.3 2404 184
  366.0 13060 999
  366.8 694.0 53
  367.5 144.0 11
  370.1 628.0 48
  370.7 11110 850
  371.3 3313 253
  372.3 239.0 18
  452.8 256.0 20
  469.4 305.0 23
  470.5 533.0 41
  480.9 252.0 19
  504.4 263.0 20
  509.2 251.0 19
  511.2 246.0 19
  516.3 750.0 57
  517.9 150.0 11
  527.1 213.0 16
  527.9 1174 90
  528.5 225.0 17
  547.9 170.0 13
  568.5 140.0 11
  573.0 877.0 67
  573.8 2928 224
  574.4 355.0 27
  582.9 224.0 17
  632.7 177.0 14
  634.7 131.0 10
  670.9 208.0 16
  678.1 251.0 19
  680.7 224.0 17
  689.0 862.0 66
  690.1 251.0 19
  699.9 303.0 23
  706.7 171.0 13
  717.5 172.0 13
  718.9 134.0 10
  719.9 134.0 10
  734.9 168.0 13
  735.5 540.0 41
  736.5 389.0 30
  738.4 219.0 17
  801.3 140.0 11
  808.7 189.0 14
  824.5 215.0 16
  845.4 212.0 16
  881.5 262.0 20
  882.2 152.0 12
//