MassBank Record: FU000204

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GalGlcNAc2Man3GlcNAcFucGlcNAc-II; LC-ESI-QQ; MS2; CE:40V; Amide

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: FU000204
RECORD_TITLE: GalGlcNAc2Man3GlcNAcFucGlcNAc-II; 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$NAME: GalGlcNAc2Man3GlcNAcFucGlcNAc-II
CH$NAME: GlcNAc-beta-1-2Man-alpha-1-6(Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4(Fuc-alpha-1-6)GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C62H104N4O45
CH$EXACT_MASS: 1624.59726000000000567524693906307220458984375
CH$SMILES: C(C(CO)3)(C(O)C(C(OC(C(O)4)C(O)C(COC(C8OC(O9)C(NC(C)=O)C(O)C(O)C9CO)OC(CO)C(O)C8O)OC4OC(C(CO)7)C(O)C(C(O7)OC(C(COC(O6)C(O)C(C(C(C)6)O)O)5)C(C(NC(C)=O)C(O)O5)O)NC(C)=O)O3)OC(C(NC(C)=O)2)OC(C(C2O)OC(O1)C(C(C(O)C1CO)O)O)CO)O
CH$IUPAC: InChI=1S/C62H104N4O45/c1-14-31(77)41(87)45(91)58(97-14)95-13-26-50(38(84)27(54(94)98-26)63-15(2)73)106-56-29(65-17(4)75)39(85)49(24(11-72)103-56)108-60-47(93)51(36(82)25(105-60)12-96-61-52(43(89)34(80)21(8-69)101-61)110-55-28(64-16(3)74)37(83)32(78)19(6-67)99-55)109-62-53(44(90)35(81)22(9-70)102-62)111-57-30(66-18(5)76)40(86)48(23(10-71)104-57)107-59-46(92)42(88)33(79)20(7-68)100-59/h14,19-62,67-72,77-94H,6-13H2,1-5H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47-,48+,49+,50+,51-,52-,53-,54+,55-,56-,57-,58+,59-,60-,61-,62+/m0/s1
CH$LINK: CHEMSPIDER 24606135
CH$LINK: INCHIKEY NLSKTRPDDPYIMQ-UNNYNMINSA-N
CH$LINK: KEGG G00414

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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 29.713 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.08 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C71H115N5O46
MS$FOCUSED_ION: DERIVATIVE_MASS 1773.68132
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1774.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-066r-3079651340-4ca96e296535ff284b4c
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  312.6 897.0 24
  324.7 1678 46
  365.1 12410 339
  365.8 36610 999
  366.6 14100 385
  367.4 1275 35
  370.5 2769 76
  371.3 3082 84
  477.9 785.0 21
  510.9 894.0 24
  512.2 1342 37
  516.7 971.0 26
  517.4 4152 113
  526.5 1558 43
  527.5 7573 207
  528.5 2385 65
  529.4 1054 29
  572.8 837.0 23
  573.8 5551 151
  574.6 1582 43
  575.4 1501 41
  671.8 760.0 21
  688.7 3142 86
  689.4 1682 46
  690.1 1683 46
  718.5 1717 47
  719.3 1632 45
  730.0 2030 55
  730.8 3347 91
  731.5 1052 29
  736.2 2233 61
  835.4 2297 63
  881.5 1364 37
  891.1 1884 51
  891.8 5261 144
  892.6 13850 378
  893.2 1713 47
  893.8 3748 102
  894.6 878.0 24
  896.4 1386 38
  897.5 2818 77
  898.1 1517 41
  899.0 2042 56
  1014.0 807.0 22
  1037.8 1762 48
  1038.5 753.0 21
  1039.2 1868 51
  1039.9 1028 28
  1042.6 1272 35
  1043.5 8402 229
  1044.2 1329 36
  1053.8 4009 109
  1055.3 2691 73
  1058.5 2565 70
  1059.7 2971 81
  1061.4 1938 53
  1072.9 871.0 24
  1100.6 885.0 24
  1101.4 1550 42
  1114.4 853.0 23
  1200.1 851.0 23
  1203.6 2124 58
  1204.9 4368 119
  1205.6 6522 178
  1206.3 1302 36
  1207.0 2172 59
  1245.8 1240 34
  1246.6 1262 34
  1247.6 4180 114
  1248.3 879.0 24
  1256.1 6372 174
  1256.7 866.0 24
  1257.2 11460 313
  1258.2 9960 272
  1259.0 1880 51
  1260.9 2720 74
  1262.1 2830 77
  1263.2 2546 69
  1264.0 974.0 27
  1406.8 5301 145
  1407.6 4785 131
  1408.3 17500 478
  1409.1 14000 382
  1409.8 1249 34
  1410.5 5091 139
  1425.2 1029 28
  1425.9 752.0 21
  1552.4 755.0 21
  1568.6 1102 30
  1569.3 2352 64
  1570.2 1379 38
  1570.9 5256 143
  1572.2 3816 104
  1627.8 971.0 26
  1771.9 2843 78
  1773.5 3223 88
  1774.3 5448 149
  1775.3 2413 66
  1776.7 802.0 22
  1779.9 1829 50
//