ACCESSION: MSBNK-Fukuyama_Univ-FU000193
RECORD_TITLE: 4-GlcNAc3Man3GlcNAc2; LC-ESI-QQ; MS2; CE:25V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 24.858 min
AC$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: splash10-01b9-0010209000-a3e1aa8362e739ca9f5d
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
366.0 7497 39
366.6 3288 17
371.7 2328 12
527.5 2227 12
528.2 8407 44
528.9 2779 14
574.0 3287 17
574.7 7827 41
689.6 5425 28
690.3 7740 40
731.7 4059 21
736.2 6903 36
891.8 2040 11
892.8 7666 40
893.5 14280 74
894.4 5514 29
897.6 6797 35
898.5 14820 77
899.1 3237 17
899.9 2199 11
1060.5 6106 32
1061.3 6603 34
1095.7 4307 22
1096.5 5069 26
1097.3 7048 37
1100.6 6842 36
1101.4 8107 42
1102.5 6716 35
1262.5 10130 53
1263.4 35660 186
1264.4 21010 109
1265.3 6872 36
1298.2 4111 21
1299.2 7016 37
1300.1 21540 112
1300.9 4282 22
1305.4 2364 12
1464.7 3502 18
1465.4 13010 68
1466.3 35470 185
1467.0 3104 16
1467.5 58910 307
1468.3 24580 128
1469.0 2400 12
1667.1 3760 20
1667.8 37670 196
1668.7 71680 373
1669.5 191900 999
1670.1 22080 115
1670.6 173700 904
1671.6 50700 264
1672.3 4785 25
//