ACCESSION: MSBNK-Fukuyama_Univ-FU000217
RECORD_TITLE: Man6GlcNAc2-I; LC-ESI-QQ; MS2; CE:25V; Amide
DATE: 2016.01.19 (Created 2009.08.19, modified 2011.05.06)
AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
LICENSE: CC BY-SA
COMMENT: [Chemical] Source; egg albumin, ribonuclease B
CH$NAME: Man6GlcNAc2-I
CH$NAME: Man-alpha-1-6(Man-alpha-1-3)Man-alpha-1-6(Man-alpha-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
CH$FORMULA: C52H88N2O41
CH$EXACT_MASS: 1396.48625
CH$SMILES: C(O1)(OCC(O2)C(O)C(OC(C8O)OC(C(C8O)O)CO)C(C2OCC(C(O)5)OC(C(C5OC(O7)C(C(O)C(O)C(CO)7)OC(C(O)6)OC(C(O)C6O)CO)O)OC(C(O)3)C(CO)OC(OC(C4O)C(CO)OC(C4NC(C)=O)O)C3NC(C)=O)O)C(O)C(O)C(O)C1CO
CH$IUPAC: InChI=1S/C52H88N2O41/c1-11(61)53-21-29(69)40(17(7-59)83-45(21)80)91-46-22(54-12(2)62)30(70)41(18(8-60)88-46)92-51-39(79)43(94-52-44(34(74)26(66)16(6-58)87-52)95-50-37(77)33(73)25(65)15(5-57)86-50)28(68)20(90-51)10-82-48-38(78)42(93-49-36(76)32(72)24(64)14(4-56)85-49)27(67)19(89-48)9-81-47-35(75)31(71)23(63)13(3-55)84-47/h13-52,55-60,63-80H,3-10H2,1-2H3,(H,53,61)(H,54,62)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42+,43+,44+,45-,46+,47+,48+,49-,50-,51+,52-/m1/s1
CH$LINK: CHEMSPIDER
24606140
CH$LINK: KEGG
G00245
CH$LINK: INCHIKEY
LRZHHNAKZUMMFF-KELFVZTASA-N
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$MASS_SPECTROMETRY: COLLISION_ENERGY 25.0 V
AC$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 100 C
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$CHROMATOGRAPHY: RETENTION_TIME 30.589 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C61H99N3O42
MS$FOCUSED_ION: DERIVATIVE_MASS 1545.57031
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1546.20
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-0001090000-45013d2a04812bd9d183
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
324.9 5584 11
365.3 9282 18
366.2 11650 23
370.2 7671 15
370.9 20420 40
572.9 7299 14
573.7 13940 28
689.3 11370 22
690.1 5711 11
850.9 9009 18
851.7 7399 15
852.6 8434 17
1012.4 10460 21
1013.9 15970 32
1014.7 8206 16
1060.0 11040 22
1174.0 6689 13
1174.8 26450 52
1175.8 66590 131
1176.7 31330 62
1177.4 7090 14
1221.3 18010 36
1222.8 10580 21
1382.3 24970 49
1382.9 5782 11
1383.5 56780 112
1384.4 60070 119
1385.2 11660 23
1543.1 13380 26
1543.9 108100 213
1544.6 321200 634
1545.5 506000 999
1546.5 431900 853
1547.3 130800 258
1548.1 8644 17
//
