MassBank Record: MSBNK-Fukuyama_Univ-FU000113
ACCESSION: MSBNK-Fukuyama_Univ-FU000113
RECORD_TITLE: Man6GlcNAc-II; LC-ESI-QQ; MS2; CE:40V; ODS
DATE: 2016.01.19 (Created 2009.02.18, modified 2011.05.06)
AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
LICENSE: CC BY-SA
CH$NAME: Man6GlcNAc-II
CH$NAME: Man-alpha-1-6(Man-alpha-1-3)Man-alpha-1-6(Man-alpha-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
CH$FORMULA: C44H75NO36
CH$EXACT_MASS: 1193.40688
CH$SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(80-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42)23(57)16(77-43)8-70-40-32(66)35(79-41-30(64)26(60)19(53)11(3-47)73-41)22(56)15(76-40)7-69-39-29(63)25(59)18(52)10(2-46)72-39/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-/m1/s1
CH$LINK: INCHIKEY
BGVLLILAMOOZBG-CVLINWSISA-N
CH$LINK: PUBCHEM
CID:91854543
CH$LINK: CHEMSPIDER
24606115
CH$LINK: KEGG
G00469
AC$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 40.0 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$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100C
AC$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 14.490 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 62.88 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C53H86N2O37
MS$FOCUSED_ION: DERIVATIVE_MASS 1342.49094
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1343.30
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0009021010-3a7a78cede2c8c7b6f42
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
324.8 5861 88
325.5 3306 50
326.3 2283 34
370.4 24040 361
371.1 66550 999
371.9 23080 346
372.6 2952 44
486.7 2709 41
532.5 19310 290
533.4 17150 257
534.2 6703 101
694.6 4813 72
695.4 9768 147
696.2 2792 42
856.0 4435 67
856.8 7137 107
857.9 8105 122
1017.8 1437 22
1020.0 2576 39
1182.2 1400 21
1343.1 2086 31
//