ACCESSION: MSBNK-Fukuyama_Univ-FU000194
RECORD_TITLE: 4-GlcNAc3Man3GlcNAc2; 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; Asialo Fetuin (beta-galactosidase digest)
CH$NAME: 4-GlcNAc3Man3GlcNAc2
CH$NAME: GlcNAc-beta-1-2Man-alpha-1-6[GlcNAc-beta-1-4(GlcNAc-beta-1-2)Man-alpha-1-3]Man-beta-1-4GlcNAc-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C58H97N5O41
CH$EXACT_MASS: 1519.56590
CH$SMILES: N(C(C8O)C(OC(CO)C(O)8)OC(C1OCC(O5)C(O)C(C(O)C(OC(C6O)C(OC(OC(C7CO)C(C(NC(C)=O)C(O)O7)O)C(NC(C)=O)6)CO)5)OC(O2)C(OC(C(NC(C)=O)4)OC(CO)C(O)C4O)C(C(OC(C(NC(C)=O)3)OC(C(C(O)3)O)CO)C2CO)O)C(O)C(C(O1)CO)O)C(C)=O
CH$IUPAC: InChI=1S/C58H97N5O41/c1-14(71)59-27-40(84)45(23(10-68)91-51(27)89)99-55-31(63-18(5)75)41(85)46(24(11-69)96-55)101-56-44(88)48(36(80)26(98-56)13-90-57-49(42(86)35(79)22(9-67)95-57)103-53-29(61-16(3)73)38(82)33(77)20(7-65)93-53)102-58-50(104-54-30(62-17(4)74)39(83)34(78)21(8-66)94-54)43(87)47(25(12-70)97-58)100-52-28(60-15(2)72)37(81)32(76)19(6-64)92-52/h19-58,64-70,76-89H,6-13H2,1-5H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48+,49+,50+,51-,52+,53+,54+,55+,56+,57+,58-/m1/s1
CH$LINK: CHEMSPIDER
24606132
CH$LINK: KEGG
G00776
CH$LINK: INCHIKEY
KIMXDNDGPDJFEL-DUUCGKCHSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 24.875 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C67H108N6O42
MS$FOCUSED_ION: DERIVATIVE_MASS 1668.64996
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1670.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-1142619120-1cc75a8c8c38e59a18aa
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
366.1 16170 207
366.9 3238 41
371.3 13810 177
527.7 2522 32
528.4 13900 178
529.2 2438 31
546.6 2526 32
569.4 3882 50
573.7 8191 105
574.4 16470 211
689.4 7981 102
690.5 4376 56
691.2 2608 33
707.7 2406 31
730.2 3836 49
731.3 5484 70
732.2 2651 34
735.6 4893 63
736.6 11490 147
892.4 3311 42
893.1 17750 227
893.9 11570 148
897.7 11330 145
898.7 21240 272
899.4 2781 36
900.3 4226 54
911.6 2879 37
1059.5 3379 43
1060.3 4000 51
1061.2 7233 93
1096.0 11940 153
1097.0 13560 173
1097.7 2569 33
1100.7 11730 150
1101.7 12440 159
1102.6 6242 80
1261.8 2715 35
1262.4 18200 233
1263.2 33830 433
1264.2 49010 627
1265.1 13730 176
1299.2 5919 76
1300.2 17890 229
1300.9 3035 39
1303.7 2688 34
1304.7 3219 41
1464.7 8558 109
1465.5 32720 418
1466.3 67120 858
1467.2 56580 724
1468.1 25300 324
1468.7 10180 130
1667.8 20470 262
1668.6 34230 438
1669.3 78110 999
1670.1 34420 440
1670.9 65850 842
1671.8 14660 187
//