ACCESSION: MSBNK-Fukuyama_Univ-FU000183
RECORD_TITLE: GlcNAc2Man3GlcNAc2; 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; human IgG
CH$NAME: GlcNAc2Man3GlcNAc2
CH$NAME: GlcNAc-beta-1-2Man-alpha-1-6(GlcNAc-beta-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C50H84N4O36
CH$EXACT_MASS: 1316.48653
CH$SMILES: CC(=O)NC(C(O)1)C(OC(C(OC(C(O)5)C(O)C(OC(COC(O6)C(OC(C(NC(C)=O)7)OC(CO)C(C(O)7)O)C(C(C6CO)O)O)5)OC(C4O)C(CO)OC(C4NC(C)=O)OC(C3O)C(OC(O)C3NC(C)=O)CO)2)C(C(O)C(CO)O2)O)OC(CO)C1O
CH$IUPAC: InChI=1S/C50H84N4O36/c1-12(61)51-23-34(72)39(20(9-59)79-44(23)77)86-47-26(54-15(4)64)35(73)40(21(10-60)84-47)87-48-38(76)41(88-50-43(37(75)30(68)19(8-58)83-50)90-46-25(53-14(3)63)33(71)28(66)17(6-56)81-46)31(69)22(85-48)11-78-49-42(36(74)29(67)18(7-57)82-49)89-45-24(52-13(2)62)32(70)27(65)16(5-55)80-45/h16-50,55-60,65-77H,5-11H2,1-4H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47+,48+,49+,50-/m1/s1
CH$LINK: CHEMSPIDER
24606128
CH$LINK: KEGG
G00388
CH$LINK: INCHIKEY
WYUKJASPBYYQRJ-VSJOFRJTSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$MASS_SPECTROMETRY: SCANNING 40-2886 amu/sec (m/z = 20-2040)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.640 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C59H95N5O37
MS$FOCUSED_ION: DERIVATIVE_MASS 1465.57059
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1467.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-6196171380-c4b3c75f0f8283338e7d
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
324.5 3252 93
325.2 1507 43
365.1 10660 305
365.8 30470 872
366.5 4345 124
367.4 2048 59
370.1 5199 149
370.8 24070 689
371.7 4655 133
526.9 6856 196
527.6 28810 825
528.3 6072 174
529.3 4013 115
532.8 1807 52
545.9 2126 61
572.8 2548 73
573.4 25070 718
574.2 13040 373
575.1 7120 204
689.0 6225 178
689.9 14320 410
690.7 4380 125
707.3 2056 59
708.4 1200 34
729.6 4701 135
730.2 1680 48
730.9 10800 309
731.4 2040 58
732.3 1251 36
734.3 1331 38
735.1 5920 170
735.9 13100 375
736.8 3224 92
852.0 2525 72
874.6 1183 34
891.4 8182 234
892.4 26390 756
893.2 17290 495
894.1 5806 166
896.0 2444 70
897.0 6957 199
897.7 26770 767
898.5 11130 319
899.3 3194 91
1058.1 1725 49
1058.8 9927 284
1059.3 1053 30
1059.9 17630 505
1060.8 6891 197
1061.4 1234 35
1094.1 4225 121
1095.0 13650 391
1095.6 2870 82
1096.2 18490 529
1097.0 4593 132
1099.3 1375 39
1099.9 1461 42
1100.6 10450 299
1101.6 9966 285
1216.5 1389 40
1260.7 12340 353
1261.7 28780 824
1262.7 34780 996
1263.2 5416 155
1263.8 34890 999
1264.6 1779 51
1265.4 1495 43
1463.9 1744 50
1465.2 10550 302
1465.9 6393 183
1466.8 2808 80
//
