ACCESSION: MSBNK-Fukuyama_Univ-FU000152
RECORD_TITLE: Man8GlcNAc-II; LC-ESI-QQ; MS2; CE:40V; 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 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 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 35.780 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$SPLASH: splash10-00yi-1009055030-e79a1737bf273fa4fb09
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
325.4 6291 91
370.2 12380 179
371.0 69120 999
371.8 5337 77
532.2 13960 202
533.0 33520 484
533.7 4199 61
694.3 4043 58
695.1 7820 113
856.2 8070 117
857.0 24220 350
857.8 9415 136
1018.3 6338 92
1019.5 10850 157
1180.3 4074 59
1181.6 5254 76
1342.4 5921 86
1343.8 7467 108
1503.2 6652 96
1504.5 4482 65
1505.5 5003 72
1665.2 7293 105
1666.1 11130 161
1667.0 16530 239
1667.8 10670 154
1668.6 3993 58
//