MassBank Record: MSBNK-Fukuyama_Univ-FU000088
ACCESSION: MSBNK-Fukuyama_Univ-FU000088
RECORD_TITLE: Man6GlcNAc-VI; 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$NAME: Man6GlcNAc-VI
CH$NAME: Man-alpha-1-2Man-alpha-1-3Man-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)O)O[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)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$IUPAC: InChI=1S/C44H75NO36/c1-9(52)45-17-24(59)33(15(7-51)70-38(17)68)77-42-32(67)35(79-44-37(28(63)21(56)13(5-49)75-44)81-41-30(65)26(61)19(54)11(3-47)73-41)23(58)16(76-42)8-69-39-31(66)34(22(57)14(6-50)71-39)78-43-36(27(62)20(55)12(4-48)74-43)80-40-29(64)25(60)18(53)10(2-46)72-40/h10-44,46-51,53-68H,2-8H2,1H3,(H,45,52)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39+,40-,41-,42+,43-,44-/m1/s1
CH$LINK: INCHIKEY
MFJUBYIWHUWRJW-AXPJNKMQSA-N
CH$LINK: PUBCHEM
CID:91858503
CH$LINK: CHEMSPIDER
24606111
CH$LINK: KEGG
G05905
AC$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 20.978 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$SPLASH: splash10-0006-1109010030-05d15fdecc5a7bb51f00
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
370.4 2639 259
371.1 8821 866
372.0 1807 178
532.5 3185 313
533.7 3955 389
694.0 816.0 80
810.5 848.0 83
812.0 843.0 83
856.1 2805 276
857.0 7452 732
857.9 3702 364
858.6 2168 213
1018.6 2384 234
1019.6 5212 512
1020.6 1363 134
1157.7 1037 102
1179.6 1107 109
1180.9 1658 163
1181.8 1521 149
1342.0 5218 513
1342.6 849.0 83
1343.1 8952 879
1344.2 10170 999
1345.0 3939 387
//