ACCESSION: MSBNK-Fukuyama_Univ-FU000189
RECORD_TITLE: GalGlcNAc2Man3GlcNAc2-II; LC-ESI-QQ; MS2; CE:35V; 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$NAME: GalGlcNAc2Man3GlcNAc2-II
CH$NAME: GlcNAc-beta-1-2Man-alpha-1-6(Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C56H94N4O41
CH$EXACT_MASS: 1478.53935
CH$SMILES: C(OC(C2OCC(O3)C(O)C(OC(C6OC(C(NC(C)=O)8)OC(C(C8O)OC(C7O)OC(C(O)C(O)7)CO)CO)OC(C(C(O)6)O)CO)C(C3OC(C5O)C(CO)OC(C(NC(C)=O)5)OC(C4O)C(CO)OC(C4NC(C)=O)O)O)C(O)C(C(CO)O2)O)(C(NC(C)=O)1)OC(C(C(O)1)O)CO
CH$IUPAC: InChI=1S/C56H94N4O41/c1-13(68)57-25-35(78)43(21(9-65)88-49(25)86)96-51-27(59-15(3)70)36(79)45(23(11-67)93-51)98-54-42(85)46(33(76)24(95-54)12-87-55-47(39(82)31(74)19(7-63)91-55)100-50-26(58-14(2)69)34(77)29(72)17(5-61)89-50)99-56-48(40(83)32(75)20(8-64)92-56)101-52-28(60-16(4)71)37(80)44(22(10-66)94-52)97-53-41(84)38(81)30(73)18(6-62)90-53/h17-56,61-67,72-86H,5-12H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48+,49-,50+,51+,52+,53+,54+,55+,56-/m1/s1
CH$LINK: CHEMSPIDER
24606130
CH$LINK: KEGG
G00487
CH$LINK: INCHIKEY
RFWGNJVPRPZQPR-YYFHGVSXSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 26.880 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C65H105N5O42
MS$FOCUSED_ION: DERIVATIVE_MASS 1627.62341
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1629.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-02t9-5098535240-79e23146e03810e93c27
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
365.0 14490 831
365.9 17420 999
366.5 883.0 51
370.5 1404 81
371.4 1712 98
526.8 1529 88
527.6 5352 307
528.3 934.0 54
529.3 713.0 41
573.4 1480 85
574.1 3195 183
688.9 1379 79
689.6 2433 140
690.5 1130 65
691.2 764.0 44
730.0 884.0 51
730.7 2627 151
731.4 867.0 50
734.9 976.0 56
735.7 2529 145
736.5 2202 126
891.5 920.0 53
892.2 3161 181
893.2 5457 313
897.2 5425 311
898.0 2091 120
898.9 2063 118
1023.1 815.0 47
1037.5 698.0 40
1053.6 2043 117
1054.7 1928 111
1055.6 2577 148
1058.0 818.0 47
1058.8 2714 156
1059.8 8045 461
1060.7 4097 235
1061.7 1469 84
1100.4 1998 115
1101.5 2265 130
1256.2 2589 148
1257.2 5471 314
1258.2 2534 145
1259.1 1524 87
1260.8 1279 73
1261.5 8193 470
1262.5 9998 573
1263.4 6408 367
1264.2 2079 119
1378.6 808.0 46
1422.1 871.0 50
1423.1 6888 395
1424.0 4463 256
1424.6 1463 84
1425.2 3724 214
1425.9 4452 255
1427.0 2345 134
1428.7 858.0 49
1466.0 941.0 54
1531.8 728.0 42
1625.6 1324 76
1626.7 2797 160
1627.6 5850 335
1628.6 6561 376
1629.2 1124 64
//