ACCESSION: MSBNK-Fukuyama_Univ-FU000260
RECORD_TITLE: GlcNAc2Man2XylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:35V; Amide
DATE: 2016.01.19 (Created 2009.08.28, 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; carrot glycoprotein
CH$NAME: GlcNAc2Man2XylManGlcNAcFucGlcNAc
CH$NAME: GlcNAc-beta-1-2Man-alpha-1-6(GlcNAc-beta-1-2Man-alpha-1-3)(Xyl-beta-1-2)Man-beta-1-4GlcNAc-beta-1-4(Fuc-alpha-1-3)GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C61H102N4O44
CH$EXACT_MASS: 1594.58669
CH$SMILES: OCC(C(OC(O5)C(C(OC(O8)C(OC(C(NC(C)=O)9)OC(CO)C(O)C9O)C(C(O)C8CO)O)C(C5COC(O6)C(OC(O7)C(NC(C)=O)C(C(C(CO)7)O)O)C(O)C(C(CO)6)O)O)OC(C(O)4)OCC(O)C4O)1)OC(OC(C(OC(C3O)OC(C)C(C(O)3)O)2)C(CO)OC(O)C(NC(C)=O)2)C(C1O)NC(C)=O
CH$IUPAC: InChI=1S/C61H102N4O44/c1-14-31(77)41(87)45(91)58(95-14)105-48-30(65-18(5)75)53(92)96-25(11-71)47(48)104-56-29(64-17(4)74)40(86)46(24(10-70)101-56)103-61-52(109-57-44(90)32(78)19(76)12-93-57)49(106-60-51(43(89)36(82)23(9-69)100-60)108-55-28(63-16(3)73)39(85)34(80)21(7-67)98-55)37(83)26(102-61)13-94-59-50(42(88)35(81)22(8-68)99-59)107-54-27(62-15(2)72)38(84)33(79)20(6-66)97-54/h14,19-61,66-71,76-92H,6-13H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45-,46+,47+,48+,49-,50-,51-,52-,53+,54-,55-,56-,57-,58-,59-,60+,61-/m0/s1
CH$LINK: CHEMSPIDER
24606154
CH$LINK: KEGG
G01432
CH$LINK: INCHIKEY
AVKOSBZBWSUEOK-AUJHOTQJSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 35.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 29.710 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 62.88 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C70H113N5O45
MS$FOCUSED_ION: DERIVATIVE_MASS 1743.67076
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1744.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-2124091510-621b26a1b25d0d78d61a
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
335.0 1245 54
337.2 1753 76
365.1 3111 135
366.0 13120 569
370.1 1678 73
370.9 11140 483
371.6 3231 140
372.3 1604 70
498.0 3753 163
516.8 4593 199
517.7 3048 132
526.8 6902 300
527.9 9858 428
528.6 1681 73
573.1 8118 352
573.8 19150 831
574.4 2226 97
658.8 2705 117
660.0 4725 205
672.9 1156 50
674.2 1548 67
678.2 1162 50
689.7 4135 179
706.1 1486 64
707.2 1995 87
718.9 3531 153
720.0 5477 238
720.7 2625 114
730.9 1801 78
735.5 7442 323
736.2 1677 73
821.0 2252 98
822.1 1912 83
862.7 1233 54
863.5 2592 112
866.8 1772 77
867.7 1841 80
892.0 2094 91
892.9 1268 55
893.9 1158 50
896.6 1252 54
897.2 1725 75
898.1 2371 103
967.2 1170 51
1009.5 1368 59
1023.7 7581 329
1024.3 3776 164
1025.0 7480 325
1025.7 2420 105
1028.4 1676 73
1029.9 3200 139
1031.7 1201 52
1058.7 2813 122
1059.4 1531 66
1061.1 1163 50
1095.7 1655 72
1171.0 1766 77
1171.8 1909 83
1174.9 2182 95
1175.6 3751 163
1190.2 2161 94
1191.4 1760 76
1193.0 2898 126
1205.9 2505 109
1226.0 4067 176
1226.7 7601 330
1227.5 9465 411
1228.4 3153 137
1229.1 2669 116
1233.1 1851 80
1246.7 1210 53
1263.0 3364 146
1336.9 2370 103
1338.2 4050 176
1338.9 1171 51
1347.0 1663 72
1372.5 1508 65
1374.1 3317 144
1376.2 1995 87
1378.7 1615 70
1380.1 1905 83
1393.1 2771 120
1394.3 5313 231
1395.1 5216 226
1407.2 1494 65
1408.7 4000 174
1409.4 2529 110
1538.8 4184 182
1539.6 17000 738
1540.5 23020 999
1541.4 17640 766
1542.1 6641 288
1597.9 2773 120
1611.1 2380 103
1612.1 4417 192
1613.5 1749 76
1741.6 1787 78
1742.2 7377 320
1743.0 16100 699
1744.1 14120 613
1744.9 6020 261
//
