ACCESSION: MSBNK-Fukuyama_Univ-FU000169
RECORD_TITLE: Man3GlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:25V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.077 min
AC$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$SPLASH: splash10-0a4i-1091013010-0e4ad75f97df5d60ce17
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  325.6 2220 29
  365.3 1617 21
  366.0 2275 29
  370.3 1700 22
  371.0 11650 150
  371.7 2405 31
  471.1 1004 13
  516.6 10490 135
  517.3 6623 86
  518.1 3455 45
  518.8 1005 13
  527.5 2671 35
  528.3 4442 57
  529.1 1264 16
  573.2 895.0 12
  573.9 1692 22
  574.6 3095 40
  575.8 833.0 11
  688.9 933.0 12
  689.5 14840 192
  690.4 33240 429
  691.0 3890 50
  691.7 9741 126
  720.0 1606 21
  735.8 1331 17
  736.6 925.0 12
  835.3 2887 37
  836.4 4915 63
  837.2 2716 35
  838.1 951.0 12
  883.1 1611 21
  897.2 900.0 12
  898.0 3367 43
  899.1 4389 57
  900.0 1588 21
  956.7 2140 28
  1043.4 2806 36
  1044.1 1432 18
  1044.7 7515 97
  1046.1 5132 66
  1059.5 921.0 12
  1060.3 10050 130
  1061.4 9115 118
  1062.2 1865 24
  1158.4 923.0 12
  1160.1 780.0 10
  1204.7 2629 34
  1205.3 19750 255
  1206.1 50720 655
  1207.0 77340 999
  1208.0 30210 390
  1208.7 3827 49
//