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MassBank Record: MSBNK-Fukuyama_Univ-FU000196

GlcNAc2Man3GlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:20V; Amide

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

ACCESSION: MSBNK-Fukuyama_Univ-FU000196
RECORD_TITLE: GlcNAc2Man3GlcNAcFucGlcNAc; 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$NAME: GlcNAc2Man3GlcNAcFucGlcNAc
CH$NAME: GlcNAc-beta-1-2Man-alpha-1-6(GlcNAc-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: C56H94N4O40
CH$EXACT_MASS: 1462.54443
CH$SMILES: C(C8O)(C(OC(C8NC(C)=O)OC(C6COC(C7O)OC(C(C7O)O)C)C(C(C(O)O6)NC(C)=O)O)CO)OC(C(O)3)OC(C(O)C3OC(C4OC(C(NC(C)=O)5)OC(CO)C(O)C5O)OC(CO)C(C4O)O)COC(C(OC(O2)C(NC(C)=O)C(O)C(O)C2CO)1)OC(CO)C(O)C(O)1
CH$IUPAC: InChI=1S/C56H94N4O40/c1-13-29(70)39(80)42(83)53(88-13)86-12-24-45(37(78)25(49(85)89-24)57-14(2)66)96-52-28(60-17(5)69)38(79)44(22(10-65)94-52)97-54-43(84)46(98-56-48(41(82)33(74)21(9-64)93-56)100-51-27(59-16(4)68)36(77)31(72)19(7-62)91-51)34(75)23(95-54)11-87-55-47(40(81)32(73)20(8-63)92-55)99-50-26(58-15(3)67)35(76)30(71)18(6-61)90-50/h13,18-56,61-65,70-85H,6-12H2,1-5H3,(H,57,66)(H,58,67)(H,59,68)(H,60,69)/t13-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46-,47-,48-,49+,50-,51-,52-,53+,54-,55-,56+/m0/s1
CH$LINK: CHEMSPIDER 24606133
CH$LINK: KEGG G00468
CH$LINK: INCHIKEY DWCNMHMZSYJSGO-IMJCQESISA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 24.601 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.08 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C65H105N5O41
MS$FOCUSED_ION: DERIVATIVE_MASS 1611.62850
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1612.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0000009000-0c2c0126b117be7001be
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  365.5 2161 5
  689.5 2987 8
  892.7 3857 10
  893.7 3832 10
  1043.9 3021 8
  1094.5 4383 11
  1095.2 13940 35
  1095.8 2138 5
  1096.4 5931 15
  1097.3 3704 9
  1207.5 2829 7
  1244.9 2782 7
  1245.8 2544 6
  1246.6 2867 7
  1247.3 3039 8
  1406.5 10850 27
  1407.3 22040 55
  1408.2 45250 114
  1409.3 35460 89
  1410.1 11150 28
  1410.8 2191 6
  1593.4 2177 5
  1608.9 13860 35
  1609.6 112900 284
  1610.5 375100 942
  1611.3 281900 708
  1612.2 397600 999
  1613.1 174700 439
  1613.8 27220 68
  1614.5 3241 8
  1615.3 2655 7
//

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