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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 29.710 min
AC$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
//