ACCESSION: MSBNK-Fukuyama_Univ-FU000210
RECORD_TITLE: GlcNAcMan4GlcNAcManGlcNAc2; 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
CH$NAME: GlcNAcMan4GlcNAcManGlcNAc2
CH$NAME: Man-alpha-1-6(Man-alpha-1-3)Man-alpha-1-6(GlcNAc-beta-1-4)(GlcNAc-beta-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Hybrid type
CH$FORMULA: C62H104N4O46
CH$EXACT_MASS: 1640.59217
CH$SMILES: C(O1)(CO)C(C(O)C(C1OCC(C2O)OC(OCC(C4OC(C(NC(C)=O)9)OC(C(C9O)O)CO)OC(OC(C(CO)8)C(C(C(O8)OC(C(O)7)C(CO)OC(O)C7NC(C)=O)NC(C)=O)O)C(C4OC(O6)C(C(C(O)C(CO)6)O)OC(O5)C(C(O)C(C5CO)O)NC(C)=O)O)C(C(OC(C(O)3)OC(C(C(O)3)O)CO)2)O)O)O
CH$IUPAC: InChI=1S/C62H104N4O46/c1-14(74)63-27-39(86)48(23(10-72)98-54(27)95)107-57-30(66-17(4)77)40(87)49(24(11-73)104-57)108-61-47(94)52(111-62-53(43(90)35(82)22(9-71)103-62)112-56-29(65-16(3)76)38(85)32(79)19(6-68)100-56)50(109-55-28(64-15(2)75)37(84)31(78)18(5-67)99-55)26(106-61)13-97-59-46(93)51(110-60-45(92)42(89)34(81)21(8-70)102-60)36(83)25(105-59)12-96-58-44(91)41(88)33(80)20(7-69)101-58/h18-62,67-73,78-95H,5-13H2,1-4H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51+,52-,53+,54-,55+,56+,57+,58+,59+,60-,61+,62-/m1/s1
CH$LINK: CHEMSPIDER
24606137
CH$LINK: KEGG
G00292
CH$LINK: INCHIKEY
DBMBBXZYRBRWPB-OLHICTJMSA-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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 30.887 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C71H115N5O47
MS$FOCUSED_ION: DERIVATIVE_MASS 1789.67624
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1790.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00xr-2033591510-bcc21f0cf8941f745a3e
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
365.6 7911 557
366.5 1187 84
370.0 2867 202
370.6 9635 678
371.3 3374 238
515.1 1724 121
528.2 4379 308
565.4 1653 116
568.2 5905 416
569.0 2634 185
569.8 3197 225
572.9 1017 72
573.4 14190 999
574.3 10920 769
575.1 723.0 51
691.2 907.0 64
708.2 960.0 68
729.5 1158 82
730.4 2568 181
731.3 1708 120
734.9 1104 78
735.8 3426 241
851.4 896.0 63
891.2 2036 143
892.0 729.0 51
892.8 5089 358
894.7 1803 127
897.4 2010 142
899.2 1252 88
933.0 745.0 52
937.8 2005 141
939.0 2375 167
940.0 1143 80
1013.1 962.0 68
1013.7 3771 265
1053.4 3596 253
1054.2 1151 81
1054.9 5185 365
1055.6 895.0 63
1056.4 962.0 68
1058.5 946.0 67
1081.9 822.0 58
1099.6 1690 119
1101.9 2241 158
1215.2 2094 147
1216.1 3833 270
1216.8 971.0 68
1217.7 4619 325
1221.2 718.0 51
1256.3 2046 144
1257.1 737.0 52
1257.7 2510 177
1258.9 1319 93
1260.9 909.0 64
1262.4 2811 198
1263.4 2415 170
1264.3 1110 78
1303.6 738.0 52
1384.4 771.0 54
1417.7 8254 581
1418.3 1116 79
1418.8 5568 392
1419.7 8567 603
1420.9 4517 318
1423.2 1535 108
1424.6 7592 534
1426.1 4503 317
1465.5 806.0 57
1585.1 4549 320
1585.8 6055 426
1586.6 5071 357
1587.4 1588 112
1588.1 2905 205
1588.9 790.0 56
1618.7 1038 73
1626.2 1353 95
1627.1 2819 198
1629.0 2662 187
1771.9 746.0 53
1786.7 1042 73
1787.5 1874 132
1788.2 9111 641
1789.1 7478 526
1790.0 6756 476
1790.7 2174 153
1791.4 3660 258
//
