ACCESSION: MSBNK-Fukuyama_Univ-FU000198
RECORD_TITLE: GlcNAc2Man3GlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:40V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 24.339 min
AC$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: splash10-0axu-9067684580-bebafbd48fcc37731cde
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
324.5 2895 55
365.1 18920 360
365.8 52440 999
366.6 17080 325
369.9 2005 38
370.6 32570 620
371.4 11220 214
372.1 1652 31
515.8 2530 48
516.5 10260 195
517.2 5935 113
517.8 1624 31
526.8 6267 119
527.5 42420 808
528.2 17760 338
529.0 5355 102
532.5 1761 34
546.1 1774 34
568.4 2633 50
572.9 9491 181
573.6 33840 645
574.4 11130 212
575.1 3463 66
672.9 2981 57
673.8 4672 89
688.6 11290 215
689.5 33990 648
690.4 12720 242
691.2 1642 31
707.2 4400 84
708.3 3815 73
719.0 7539 144
719.9 6314 120
721.0 3268 62
729.8 12360 235
730.7 23520 448
731.6 4475 85
735.0 7596 145
735.9 16780 320
736.7 3732 71
835.2 2184 42
836.5 2633 50
876.2 1810 34
880.8 4319 82
881.8 6779 129
882.8 2136 41
891.4 11090 211
892.1 21140 403
893.1 43900 836
894.0 10440 199
896.3 2775 53
897.0 14530 277
898.0 23500 448
898.8 2875 55
1013.7 3083 59
1037.6 3919 75
1038.8 7025 134
1039.7 3279 62
1042.2 1859 35
1043.0 9265 177
1044.0 15270 291
1044.8 3862 74
1058.2 4161 79
1059.1 6733 128
1059.9 10940 208
1060.8 2027 39
1094.0 4950 94
1094.7 21600 411
1095.3 5726 109
1095.9 33310 635
1096.7 13770 262
1097.5 3877 74
1099.0 2061 39
1099.9 4908 93
1101.0 5881 112
1102.0 2443 47
1204.3 8781 167
1205.2 9501 181
1206.1 16600 316
1206.8 5977 114
1239.9 1669 32
1241.1 5278 101
1242.3 2459 47
1244.9 1812 35
1245.6 4117 78
1246.8 12700 242
1247.6 4255 81
1260.9 5144 98
1261.8 12750 243
1262.5 1791 34
1263.1 16540 315
1264.2 2507 48
1406.8 13010 248
1407.3 3482 66
1407.9 36010 686
1408.9 45880 874
1409.8 17160 327
1410.5 4183 80
1464.6 1856 35
1466.5 1955 37
1609.8 2460 47
1610.8 3233 62
1611.7 7260 138
1612.8 3338 64
//
