MassBank Record: FU000203

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GalGlcNAc2Man3GlcNAcFucGlcNAc-II; LC-ESI-QQ; MS2; CE:30V; Amide

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

ACCESSION: FU000203
RECORD_TITLE: GalGlcNAc2Man3GlcNAcFucGlcNAc-II; LC-ESI-QQ; MS2; CE:30V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 30.000 min
AC$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$SPLASH: splash10-00di-0021420900-e014057e2336ae4a4f61
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  365.2 8390 245
  366.0 5155 150
  367.3 2766 81
  370.9 754.0 22
  517.1 1821 53
  527.8 819.0 24
  573.6 1778 52
  574.4 1182 35
  678.2 1364 40
  689.3 2404 70
  689.9 720.0 21
  719.3 952.0 28
  720.2 707.0 21
  730.1 2357 69
  730.7 902.0 26
  851.6 805.0 24
  891.1 746.0 22
  891.8 1286 38
  892.6 3046 89
  893.4 1530 45
  894.0 1991 58
  896.2 1123 33
  897.7 1396 41
  1001.7 818.0 24
  1042.8 2333 68
  1043.9 2631 77
  1045.0 1037 30
  1053.6 1310 38
  1060.0 1123 33
  1060.9 711.0 21
  1072.9 1152 34
  1083.5 1377 40
  1096.2 749.0 22
  1100.6 1349 39
  1203.6 1481 43
  1204.4 1351 39
  1205.2 2866 84
  1206.2 6070 177
  1207.2 1741 51
  1245.8 1754 51
  1246.7 1155 34
  1256.3 4933 144
  1257.5 7667 224
  1258.3 3494 102
  1264.5 1370 40
  1402.8 733.0 21
  1404.2 1469 43
  1405.9 1323 39
  1406.6 771.0 23
  1407.1 11530 337
  1408.0 11710 342
  1408.6 5278 154
  1409.2 17730 518
  1410.2 5235 153
  1411.1 1438 42
  1425.4 1423 42
  1568.2 1184 35
  1568.9 916.0 27
  1569.4 8558 250
  1570.1 5235 153
  1571.0 8559 250
  1572.0 7569 221
  1572.6 1039 30
  1612.2 926.0 27
  1627.8 950.0 28
  1631.2 1104 32
  1771.0 1098 32
  1771.6 13360 390
  1772.4 22360 653
  1773.2 22210 648
  1774.0 34220 999
  1775.1 27910 815
  1775.7 2724 80
  1776.3 1254 37
//