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MassBank Record: MSBNK-Fukuyama_Univ-FU000233

GlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:30V; Amide

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

ACCESSION: MSBNK-Fukuyama_Univ-FU000233
RECORD_TITLE: GlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:30V; 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
PUBLICATION: Ohta, M., Hamako, J., Yamamoto, S., Hatta, H., Kim, M., Yamamoto, T., Oka, S., Mizuochi, T., and Matsuura, F. (1991) Structures of asparagine-linked oligosaccharides from hen egg-yolk antibody (IgY). Occurrence of unusual glucosylated oligo-mannose type oligosaccharides in a mature glycoprotein. Glycoconjugate. J. 8, 400-413. [PMID: 1841682]
COMMENT: [Chemical] Source; hen IgY

CH$NAME: GlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc
CH$NAME: GlcNAc-beta-1-2Man-alpha-1-6(GlcNAc-beta-1-4)(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: C64H107N5O45
CH$EXACT_MASS: 1665.62381
CH$SMILES: C(C1O)(C(OC(C8COC(C9O)OC(C(O)C9O)C)C(C(NC(C)=O)C(O)O8)O)OC(CO)C1OC(C(O)4)OC(C(OC(O7)C(NC(C)=O)C(O)C(C(CO)7)O)C(OC(O5)C(OC(C6NC(C)=O)OC(C(C6O)O)CO)C(O)C(O)C5CO)4)COC(O2)C(OC(O3)C(C(C(C3CO)O)O)NC(C)=O)C(O)C(C2CO)O)NC(C)=O
CH$IUPAC: InChI=1S/C64H107N5O45/c1-15-34(81)45(92)48(95)61(100-15)98-13-27-51(43(90)29(56(97)101-27)65-16(2)76)109-60-33(69-20(6)80)44(91)50(26(12-75)107-60)110-62-49(96)53(112-64-55(47(94)39(86)25(11-74)106-64)114-59-32(68-19(5)79)42(89)37(84)23(9-72)104-59)52(111-57-30(66-17(3)77)40(87)35(82)21(7-70)102-57)28(108-62)14-99-63-54(46(93)38(85)24(10-73)105-63)113-58-31(67-18(4)78)41(88)36(83)22(8-71)103-58/h15,21-64,70-75,81-97H,7-14H2,1-6H3,(H,65,76)(H,66,77)(H,67,78)(H,68,79)(H,69,80)/t15-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,49-,50+,51+,52+,53+,54-,55-,56+,57-,58-,59-,60-,61+,62-,63-,64+/m0/s1
CH$LINK: CHEMSPIDER 24606145
CH$LINK: KEGG G00452
CH$LINK: INCHIKEY LGIFPLOCVVLNMS-HNHLYWLCSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 V
AC$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$MASS_SPECTROMETRY: SCANNING 40-2886 amu/sec (m/z = 20-2040)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 26.988 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C73H118N6O46
MS$FOCUSED_ION: DERIVATIVE_MASS 1814.70787
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1816.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0021104090-cde3e1f5ab2aef9659f3
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  349.9 1630 142
  365.7 2618 229
  370.5 1654 145
  527.4 1241 108
  568.2 1067 93
  573.3 1942 170
  672.1 763.0 67
  674.1 1036 91
  689.1 632.0 55
  719.6 1443 126
  720.5 605.0 53
  730.3 1100 96
  732.0 688.0 60
  876.7 974.0 85
  892.3 585.0 51
  893.4 1458 127
  895.9 974.0 85
  933.3 1773 155
  934.6 589.0 51
  1095.0 1961 171
  1095.7 1051 92
  1096.7 1338 117
  1240.2 655.0 57
  1245.4 1118 98
  1246.3 1064 93
  1247.4 1072 94
  1262.2 876.0 77
  1263.3 1216 106
  1297.8 1731 151
  1298.9 4655 407
  1299.8 1260 110
  1300.9 876.0 77
  1316.5 736.0 64
  1406.6 749.0 65
  1407.5 953.0 83
  1408.3 2623 229
  1409.2 2762 241
  1448.6 782.0 68
  1450.4 666.0 58
  1609.6 4106 359
  1610.6 4978 435
  1611.4 3703 324
  1612.2 8370 732
  1612.9 2747 240
  1614.0 733.0 64
  1798.0 644.0 56
  1811.6 1865 163
  1812.6 5916 517
  1813.5 11430 999
  1814.0 631.0 55
  1814.5 10940 956
  1815.2 615.0 54
  1815.7 10330 903
  1816.4 3052 267
  1817.0 720.0 63
//

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