ACCESSION: MSBNK-Fukuyama_Univ-FU000170
RECORD_TITLE: Man3GlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:30V; Amide
DATE: 2016.01.19 (Created 2009.08.19, modified 2011.05.06)
AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
LICENSE: CC BY-SA

CH$NAME: Man3GlcNAcFucGlcNAc
CH$NAME: Man-alpha-1-6(Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4(Fuc-alpha-1-6)GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C₄₀H₆₈N₂O₃₀
CH$EXACT_MASS: 1056.38569
CH$SMILES: N(C(C6O)C(O)C(C(O6)COC(C5O)OC(C(C(O)5)O)C)OC(C4NC(C)=O)OC(CO)C(C4O)OC(C2O)OC(C(C2OC(O3)C(O)C(C(C3CO)O)O)O)COC(O1)C(C(O)C(O)C1CO)O)C(C)=O
CH$IUPAC: InChI=1S/C40H68N2O30/c1-9-19(48)25(54)28(57)37(64-9)63-8-16-33(23(52)17(35(61)65-16)41-10(2)46)70-36-18(42-11(3)47)24(53)32(14(6-45)68-36)71-40-31(60)34(72-39-30(59)27(56)21(50)13(5-44)67-39)22(51)15(69-40)7-62-38-29(58)26(55)20(49)12(4-43)66-38/h9,12-40,43-45,48-61H,4-8H2,1-3H3,(H,41,46)(H,42,47)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-,30-,31-,32+,33+,34-,35+,36-,37+,38-,39+,40-/m0/s1
CH$LINK: CHEMSPIDER 24606124
CH$LINK: KEGG G00286
CH$LINK: INCHIKEY MBJUDFCXTUSNFA-IZVGJLGTSA-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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$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$CHROMATOGRAPHY: FLOW_GRADIENT 74/26 at 0 min, 50/50 at 60 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.161 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C49H79N3O31
MS$FOCUSED_ION: DERIVATIVE_MASS 1205.46975
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1207.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-006x-2036049120-34276c15da8c633c61be
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  325.2 4887 118
  365.6 9038 219
  366.4 10130 246
  367.3 1412 34
  370.9 22270 540
  371.7 13670 331
  372.6 1286 31
  516.8 5116 124
  517.7 6311 153
  518.6 2112 51
  527.4 2546 62
  528.1 9740 236
  528.8 2101 51
  573.3 1475 36
  573.9 7751 188
  574.7 7840 190
  674.4 1667 40
  689.5 22850 554
  690.5 41220 999
  691.2 17290 419
  692.0 1440 35
  719.3 1308 32
  720.0 1464 35
  720.8 1360 33
  735.6 1633 40
  736.3 3829 93
  737.1 2362 57
  835.1 2666 65
  836.1 3728 90
  836.9 6872 167
  898.0 6476 157
  898.7 1754 43
  899.3 6113 148
  1043.2 1387 34
  1044.1 2795 68
  1045.6 3051 74
  1060.0 5128 124
  1061.2 7709 187
  1062.0 2458 60
  1205.0 3597 87
  1205.8 8876 215
  1206.4 1478 36
  1207.1 14360 348
  1208.0 5904 143
//