ACCESSION: MSBNK-Fukuyama_Univ-FU000150
RECORD_TITLE: Man8GlcNAc-III; LC-ESI-QQ; MS2; CE:50V; 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$NAME: Man8GlcNAc-III
CH$NAME: Man-alpha-1-6(Man-alpha-1-2Man-alpha-1-3)Man-alpha-1-6(Man-alpha-1-2Man-alpha-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
CH$FORMULA: C56H95NO46
CH$EXACT_MASS: 1517.51252
CH$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[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)10-88-50-40(84)43(28(72)19(96-50)9-87-49-37(81)31(75)22(66)12(2-58)90-49)99-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50+,51-,52-,53+,54-,55-,56-/m1/s1
CH$LINK: INCHIKEY
KJAYXCCGPDNITQ-MDNXHJKSSA-N
CH$LINK: PUBCHEM
CID:91851033
CH$LINK: CHEMSPIDER
24606121
CH$LINK: KEGG
G00524
AC$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 50.0 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 14.360 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 62.88 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C65H106N2O47
MS$FOCUSED_ION: DERIVATIVE_MASS 1666.59659
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1667.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0009031000-47fc037cf4cf9954fb3c
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
325.3 4549 103
326.0 2438 55
370.2 4078 93
370.9 43910 999
371.6 7464 170
372.4 3532 80
488.0 2726 62
532.4 8043 183
533.4 13960 318
695.2 2282 52
695.9 2737 62
857.3 2594 59
1019.9 1905 43
1267.4 4147 94
1666.5 3524 80
//