ACCESSION: MSBNK-Fukuyama_Univ-FU000219
RECORD_TITLE: Man6GlcNAc2-I; LC-ESI-QQ; MS2; CE:35V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 30.606 min
AC$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: splash10-004i-4719081010-6935542dba9356f39f51
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
324.6 26290 219
325.4 11550 96
365.5 32980 275
366.3 31380 262
367.2 5002 42
370.0 7704 64
370.6 56290 469
371.5 15140 126
372.2 3759 31
486.6 10030 84
487.4 3786 32
527.0 9038 75
527.8 24560 205
528.6 10410 87
532.3 4337 36
573.0 21400 178
573.9 48720 406
575.1 10300 86
688.8 12560 105
689.7 30140 251
690.5 12210 102
691.2 5626 47
735.1 5717 48
736.0 13510 113
737.0 4863 41
850.8 14660 122
851.9 20980 175
852.8 9494 79
896.9 5726 48
897.8 6715 56
899.3 3260 27
1012.5 11770 98
1013.4 47040 392
1014.2 32620 272
1015.1 13670 114
1059.0 17870 149
1059.9 22400 187
1060.8 11500 96
1061.7 3507 29
1174.2 28910 241
1175.0 75640 631
1176.1 119800 999
1177.0 41460 346
1177.6 7719 64
1220.7 7241 60
1221.5 19270 161
1222.1 4053 34
1222.7 13010 108
1381.7 2825 24
1382.2 11160 93
1382.9 22970 192
1383.7 42160 352
1384.7 34500 288
1385.5 10180 85
1543.7 10120 84
1544.4 20480 171
1545.2 58290 486
1546.1 52360 437
1547.1 32760 273
//
