ACCESSION: MSBNK-Fukuyama_Univ-FU000171
RECORD_TITLE: Man3GlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:35V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.144 min
AC$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$SPLASH: splash10-00dl-0009077120-5ea00d6cccca36b93f4d
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  314.1 1147 36
  325.3 5593 175
  365.5 5167 162
  366.4 21930 687
  367.2 1804 57
  370.8 31880 999
  371.8 20700 649
  372.6 2262 71
  487.0 1269 40
  516.9 6576 206
  517.8 6486 203
  527.5 3047 95
  528.2 13530 424
  529.0 7488 235
  534.3 1068 33
  572.9 1580 50
  573.7 13460 422
  574.5 20260 635
  575.7 4602 144
  671.5 1000 31
  673.6 1779 56
  674.6 2238 70
  689.1 3674 115
  689.7 16760 525
  690.5 31760 995
  691.3 13780 432
  691.9 2681 84
  719.6 1554 49
  722.1 1006 32
  736.2 1733 54
  737.0 6502 204
  737.7 1959 61
  835.5 1966 62
  836.4 3928 123
  837.3 4261 134
  863.1 1219 38
  881.9 1225 38
  884.1 1068 33
  897.5 3526 110
  898.4 4974 156
  899.4 5819 182
  900.0 968.0 30
  1043.7 1475 46
  1060.3 2304 72
  1061.5 1957 61
  1206.2 1303 41
  1207.2 2108 66
//