ACCESSION: MSBNK-Fukuyama_Univ-FU000160
RECORD_TITLE: Man8GlcNAc-I; LC-ESI-QQ; MS2; CE:30V; 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$NAME: Man8GlcNAc-I
CH$NAME: Man-alpha-1-2Man-alpha-1-6(Man-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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)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$IUPAC: InChI=1S/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-50-37(81)31(75)22(66)12(2-58)90-50)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1
CH$LINK: INCHIKEY
FJKCEKRHXRNRNK-YPMFQPMPSA-N
CH$LINK: PUBCHEM
CID:91845863
CH$LINK: CHEMSPIDER
24606123
CH$LINK: KEGG
G00364
AC$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 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 10.611 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$SPLASH: splash10-014i-0001019000-60db4d0a35286400fe4b
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
370.4 19910 100
371.2 58470 295
489.1 5545 28
532.4 15250 77
533.1 30440 154
534.4 4148 21
695.0 9484 48
856.3 5310 27
1018.4 16880 85
1019.2 25790 130
1020.0 7998 40
1180.6 7800 39
1181.8 12860 65
1341.4 5345 27
1342.5 5323 27
1343.4 16330 82
1503.9 11940 60
1504.8 21710 110
1505.8 13630 69
1506.7 4206 21
1665.0 28880 146
1665.7 114300 577
1666.6 144700 730
1667.5 198000 999
1668.3 61160 309
1669.1 25620 129
//
