ACCESSION: MSBNK-Fukuyama_Univ-FU000213
RECORD_TITLE: Man4GlcNAc2-II; 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
COMMENT: [Chemical] Source; egg albumin

CH$NAME: Man4GlcNAc2-II
CH$NAME: Man-alpha-1-3Man-alpha-1-6(Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
CH$FORMULA: C₄₀H₆₈N₂O₃₁
CH$EXACT_MASS: 1072.38060
CH$SMILES: C(C(O)5)(OC(C(O)C5OC(C(O)6)OC(C(C(O)6)O)CO)OCC(C1O)OC(OC(C4O)C(OC(C4NC(C)=O)OC(C(O)3)C(CO)OC(C3NC(C)=O)O)CO)C(O)C1OC(C2O)OC(C(C(O)2)O)CO)CO
CH$IUPAC: InChI=1S/C40H68N2O31/c1-9(48)41-17-23(54)31(14(6-46)64-35(17)62)70-36-18(42-10(2)49)24(55)32(15(7-47)68-36)71-40-30(61)34(73-39-28(59)26(57)20(51)12(4-44)67-39)22(53)16(69-40)8-63-37-29(60)33(21(52)13(5-45)65-37)72-38-27(58)25(56)19(50)11(3-43)66-38/h11-40,43-47,50-62H,3-8H2,1-2H3,(H,41,48)(H,42,49)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35-,36+,37+,38-,39-,40+/m1/s1
CH$LINK: CHEMSPIDER 24606138
CH$LINK: KEGG G01170
CH$LINK: INCHIKEY JLIYCCOXPQPUOY-UEXZJQTBSA-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$CHROMATOGRAPHY: RETENTION_TIME 19.553 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C49H79N3O32
MS$FOCUSED_ION: DERIVATIVE_MASS 1221.46467
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1222.10
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0009052030-2850104c8907e45a3356
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  324.2 5936 45
  325.0 21140 159
  325.7 3812 29
  342.3 3055 23
  365.2 21350 161
  365.9 57210 430
  366.6 9340 70
  367.3 2675 20
  370.1 15980 120
  370.8 132800 999
  371.6 12130 91
  372.3 7083 53
  486.7 3177 24
  526.7 3483 26
  527.3 51650 389
  528.2 31300 235
  529.0 2861 22
  532.8 2933 22
  573.1 21500 162
  573.9 59500 448
  574.9 8531 64
  688.9 26390 199
  689.8 48020 361
  691.0 6432 48
  734.7 5062 38
  735.8 15870 119
  736.7 4532 34
  850.7 14450 109
  851.4 46800 352
  852.3 25190 189
  853.2 8273 62
  897.0 7241 54
  897.8 14010 105
  898.7 5277 40
  1058.9 6417 48
  1059.8 8658 65
  1061.3 2732 21
  1221.0 3308 25
//