ACCESSION: MSBNK-Fukuyama_Univ-FU000197
RECORD_TITLE: GlcNAc2Man3GlcNAcFucGlcNAc; 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; human IgG
CH$NAME: GlcNAc2Man3GlcNAcFucGlcNAc
CH$NAME: GlcNAc-beta-1-2Man-alpha-1-6(GlcNAc-beta-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4(Fuc-alpha-1-6)GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C56H94N4O40
CH$EXACT_MASS: 1462.54443
CH$SMILES: C(C8O)(C(OC(C8NC(C)=O)OC(C6COC(C7O)OC(C(C7O)O)C)C(C(C(O)O6)NC(C)=O)O)CO)OC(C(O)3)OC(C(O)C3OC(C4OC(C(NC(C)=O)5)OC(CO)C(O)C5O)OC(CO)C(C4O)O)COC(C(OC(O2)C(NC(C)=O)C(O)C(O)C2CO)1)OC(CO)C(O)C(O)1
CH$IUPAC: InChI=1S/C56H94N4O40/c1-13-29(70)39(80)42(83)53(88-13)86-12-24-45(37(78)25(49(85)89-24)57-14(2)66)96-52-28(60-17(5)69)38(79)44(22(10-65)94-52)97-54-43(84)46(98-56-48(41(82)33(74)21(9-64)93-56)100-51-27(59-16(4)68)36(77)31(72)19(7-62)91-51)34(75)23(95-54)11-87-55-47(40(81)32(73)20(8-63)92-55)99-50-26(58-15(3)67)35(76)30(71)18(6-61)90-50/h13,18-56,61-65,70-85H,6-12H2,1-5H3,(H,57,66)(H,58,67)(H,59,68)(H,60,69)/t13-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46-,47-,48-,49+,50-,51-,52-,53+,54-,55-,56+/m0/s1
CH$LINK: CHEMSPIDER
24606133
CH$LINK: KEGG
G00468
CH$LINK: INCHIKEY
DWCNMHMZSYJSGO-IMJCQESISA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 24.685 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.08 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C65H105N5O41
MS$FOCUSED_ION: DERIVATIVE_MASS 1611.62850
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1612.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-08fr-2010609010-987317aaab4a9cf839f2
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
365.2 5785 39
366.0 12020 81
371.0 7031 47
516.7 3327 22
527.2 9614 65
528.1 6250 42
573.6 7279 49
688.7 5073 34
689.9 7490 50
719.8 3342 22
730.8 3933 26
735.2 3230 22
891.4 6868 46
892.3 19550 131
893.1 15590 105
894.0 3797 25
897.9 7887 53
1042.8 4487 30
1043.5 11500 77
1044.9 3490 23
1059.2 4408 30
1060.1 3734 25
1094.0 4452 30
1094.6 21500 144
1095.5 35200 236
1096.4 19950 134
1097.2 7494 50
1100.4 3252 22
1204.1 3044 20
1204.9 9226 62
1206.3 14170 95
1240.3 3202 21
1241.8 4073 27
1243.9 3959 27
1245.7 8888 60
1246.9 12910 87
1247.8 6775 45
1261.9 7349 49
1262.8 12430 83
1263.6 4370 29
1406.3 4207 28
1407.0 29220 196
1407.8 83810 562
1408.3 12950 87
1408.9 118400 794
1409.9 54610 366
1410.6 11340 76
1465.8 5856 39
1609.2 17300 116
1610.0 62870 422
1611.0 131900 885
1611.5 12630 85
1612.1 148900 999
1613.0 58480 392
1613.7 7086 48
//
