MassBank Record: MSBNK-Fukuyama_Univ-FU000176
ACCESSION: MSBNK-Fukuyama_Univ-FU000176
RECORD_TITLE: GalGlcNAcMan3GlcNAc2-I; 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
CH$NAME: GalGlcNAcMan3GlcNAc2-I
CH$NAME: Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-6(Man-alpha-1-3)Man-beta-1-4GlcNAc-beta1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C48H81N3O36
CH$EXACT_MASS: 1275.45998
CH$SMILES: C(C(OC(C7O)OC(CO)C(C(O)7)O)1)(CO)OC(OC(C2OCC(O3)C(C(OC(C6O)OC(CO)C(C6O)O)C(O)C3OC(C5CO)C(O)C(NC(C)=O)C(O5)OC(C(CO)4)C(C(NC(C)=O)C(O)O4)O)O)C(C(O)C(CO)O2)O)C(NC(C)=O)C1O
CH$IUPAC: InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(17(7-55)76-42(21)74)83-43-22(50-12(2)59)29(66)39(19(9-57)80-43)85-47-36(73)40(86-46-35(72)32(69)25(62)15(5-53)78-46)27(64)20(82-47)10-75-48-41(33(70)26(63)16(6-54)79-48)87-44-23(51-13(3)60)30(67)38(18(8-56)81-44)84-45-34(71)31(68)24(61)14(4-52)77-45/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35+,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46-,47+,48+/m1/s1
CH$LINK: CHEMSPIDER
24606126
CH$LINK: KEGG
G00735
CH$LINK: INCHIKEY
OGFVOAQTTIHERB-ITFZWLBUSA-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$MASS_SPECTROMETRY: SCANNING 40-2886 amu/sec (m/z = 20-2040)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 23.485 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C57H92N4O37
MS$FOCUSED_ION: DERIVATIVE_MASS 1424.54404
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1426.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-5000900000-a9ec63b55c17211c1d58
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
365.1 11100 65
365.8 22610 131
366.7 2394 14
370.4 3469 20
371.3 5991 35
526.9 3082 18
527.7 9900 58
572.9 2089 12
573.7 5641 33
688.8 6671 39
689.4 2067 12
689.9 8121 47
691.5 1801 10
735.2 2274 13
852.0 1732 10
896.0 2310 13
897.0 12450 72
898.1 13590 79
899.2 2841 17
1052.8 5646 33
1053.6 20740 121
1054.2 3082 18
1054.7 44750 260
1055.4 9084 53
1056.1 6665 39
1057.7 1724 10
1058.3 30220 176
1059.2 73850 429
1060.2 109600 637
1061.1 27430 160
1061.8 1758 10
1261.8 3262 19
1263.3 3399 20
1389.5 1923 11
1422.2 5943 35
1422.8 46220 269
1423.6 149500 869
1424.2 33410 194
1424.8 171800 999
1425.7 106200 618
1426.4 14720 86
//