MassBank Record: FU000202

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GalGlcNAc2Man3GlcNAcFucGlcNAc-II; LC-ESI-QQ; MS2; CE:20V; Amide

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

ACCESSION: FU000202
RECORD_TITLE: GalGlcNAc2Man3GlcNAcFucGlcNAc-II; LC-ESI-QQ; MS2; CE:20V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 29.983 min
AC$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$SPLASH: splash10-00di-0000000900-a72dd5cd8ecab7f7cc59
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  365.9 1263 11
  366.6 2715 24
  371.4 570.0 5
  511.6 828.0 7
  719.5 709.0 6
  730.5 911.0 8
  1042.7 1392 12
  1101.6 1351 12
  1205.0 1029 9
  1205.9 610.0 5
  1207.2 1009 9
  1245.6 946.0 8
  1246.8 1244 11
  1248.1 763.0 7
  1255.9 795.0 7
  1257.1 2503 22
  1258.0 3705 33
  1259.0 926.0 8
  1262.2 595.0 5
  1263.1 1137 10
  1390.5 579.0 5
  1406.7 2981 27
  1407.4 1116 10
  1408.0 4243 38
  1408.9 11480 102
  1409.6 1973 18
  1410.4 3580 32
  1411.2 1028 9
  1569.3 1926 17
  1570.1 5059 45
  1571.1 4717 42
  1572.1 1458 13
  1627.5 1273 11
  1745.3 2064 18
  1755.7 593.0 5
  1769.4 593.0 5
  1770.9 11530 103
  1771.7 46250 412
  1772.5 82230 732
  1773.5 112200 999
  1774.0 1979 18
  1774.6 79990 712
  1775.3 34080 303
  1776.2 7422 66
//