ACCESSION: MSBNK-Fukuyama_Univ-FU000151
RECORD_TITLE: Man8GlcNAc-II; LC-ESI-QQ; MS2; CE:30V; Amide
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$NAME: Man8GlcNAc-II
CH$NAME: Man-alpha-1-2Man-alpha-1-6(Man-alpha-1-2Man-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: C56H95NO46
CH$EXACT_MASS: 1517.51252
CH$SMILES: C(C(C(O)1)OC(OC(C(OCC(O5)C(C(C(C5OCC(O8)C(O)C(C(C(OC(C(CO)9)C(O)C(NC(C)=O)C(O9)O)8)O)OC(C6OC(O7)C(O)C(C(C7CO)O)O)OC(CO)C(C6O)O)O)OC(O4)C(C(C(C4CO)O)O)OC(C(O)3)OC(C(O)C3O)CO)O)2)C(O)C(C(CO)O2)O)C(O)C1O)O
CH$IUPAC: InChI=1S/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-56-47(36(80)27(71)17(7-63)95-56)103-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-55-46(35(79)26(70)16(6-62)94-55)102-51-38(82)32(76)23(67)13(3-59)91-51)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-50-37(81)31(75)22(66)12(2-58)90-50/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1
CH$LINK: INCHIKEY
LQDFTCZNRPNLNW-YPMFQPMPSA-N
CH$LINK: PUBCHEM
CID:91851041
CH$LINK: CHEMSPIDER
24606122
CH$LINK: KEGG
G00621
AC$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 30.0 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 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 36.066 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$SPLASH: splash10-014i-0001009000-dc3b7df1ed9d8559edfd
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
370.2 3777 24
371.0 14030 90
371.6 3409 22
532.8 3678 23
856.6 6507 42
857.5 11540 74
1342.2 6614 42
1343.1 13010 83
1344.0 5160 33
1504.5 6283 40
1505.3 4565 29
1665.2 32830 210
1666.0 79130 505
1666.9 156400 999
1667.5 6526 42
1668.0 89690 573
1668.8 15790 101
//
