ACCESSION: MSBNK-Fukuyama_Univ-FU000218
RECORD_TITLE: Man6GlcNAc2-I; LC-ESI-QQ; MS2; CE:30V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 V
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 30.573 min
AC$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: splash10-0002-1303090000-48598917920920e64777
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
324.9 10620 47
365.6 25710 113
366.2 7163 31
367.0 3956 17
370.2 12450 55
371.0 30350 133
372.0 7453 33
486.3 4514 20
487.2 2733 12
527.1 8148 36
527.8 17810 78
572.6 2567 11
573.5 28890 127
574.3 16080 70
575.2 2976 13
648.8 2487 11
688.9 7939 35
689.8 20790 91
690.6 5905 26
735.0 5426 24
735.8 4122 18
737.3 2345 10
850.9 7912 35
851.9 16800 74
852.7 5920 26
853.4 2345 10
897.3 8321 36
898.2 8107 36
1012.1 5292 23
1012.9 18610 82
1013.8 27930 122
1014.7 15360 67
1015.3 3540 16
1058.5 3727 16
1059.3 14650 64
1060.2 25240 111
1061.1 2309 10
1174.0 13600 60
1174.7 59960 263
1175.7 107600 471
1176.5 61320 269
1177.3 23960 105
1220.5 6219 27
1221.5 23990 105
1222.4 10860 48
1223.3 6426 28
1381.3 2874 13
1382.2 14710 64
1383.0 66080 290
1383.8 65990 289
1384.8 47850 210
1385.6 7917 35
1543.4 31940 140
1544.2 87820 385
1545.0 159300 698
1545.9 228000 999
1546.9 140400 615
1547.6 10310 45
//
