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MassBank Record: MSBNK-Fukuyama_Univ-FU000223

GlcNAc2Man2GlcNAcManGlcNAc2; LC-ESI-QQ; MS2; CE:25V; Amide

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

ACCESSION: MSBNK-Fukuyama_Univ-FU000223
RECORD_TITLE: GlcNAc2Man2GlcNAcManGlcNAc2; LC-ESI-QQ; MS2; CE:25V; 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: Matsuura, F., Ohta, M., Murakami, K., and Matsui, Y. (1993) Structures of asparagine linked oligosaccharides of immunoglobulins (IgY) isolated from egg-yolk of Japanese quail. Glycoconjugate. J. 10, 202-213. [PMID: 8257848]
COMMENT: [Chemical] Source; quail IgY

CH$NAME: GlcNAc2Man2GlcNAcManGlcNAc2
CH$NAME: GlcNAc-beta-1-2Man-alpha-1-6(GlcNAc-beta-1-4)(GlcNAc-beta-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C58H97N5O41
CH$EXACT_MASS: 1519.56590
CH$SMILES: OC(C7O)C(CO)OC(C7OC(C8NC(C)=O)OC(C(O)C8O)CO)OC(C(O)3)C(OC(O6)C(C(C(O)C6CO)O)NC(C)=O)C(OC3OC(C5CO)C(O)C(C(O5)OC(C4O)C(CO)OC(O)C(NC(C)=O)4)NC(C)=O)COC(O2)C(C(O)C(C2CO)O)OC(C(NC(C)=O)1)OC(C(O)C(O)1)CO
CH$IUPAC: InChI=1S/C58H97N5O41/c1-14(71)59-27-40(84)45(24(11-69)91-51(27)89)99-55-31(63-18(5)75)41(85)46(25(12-70)97-55)100-56-44(88)48(102-58-50(43(87)36(80)23(10-68)96-58)104-54-30(62-17(4)74)39(83)34(78)21(8-66)94-54)47(101-52-28(60-15(2)72)37(81)32(76)19(6-64)92-52)26(98-56)13-90-57-49(42(86)35(79)22(9-67)95-57)103-53-29(61-16(3)73)38(82)33(77)20(7-65)93-53/h19-58,64-70,76-89H,6-13H2,1-5H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48-,49+,50+,51-,52+,53+,54+,55+,56+,57+,58-/m1/s1
CH$LINK: CHEMSPIDER 24606142
CH$LINK: KEGG G00490
CH$LINK: INCHIKEY MNWJVLHNHTWDPE-UVHZPMDKSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 25.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 898 L/Hr
AC$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$CHROMATOGRAPHY: RETENTION_TIME 24.553 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C67H108N6O42
MS$FOCUSED_ION: DERIVATIVE_MASS 1668.64996
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1670.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0031519000-0be656b59e2a927ed144
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  364.9 6333 36
  365.5 1855 11
  366.1 8411 48
  370.2 4292 24
  370.9 11710 67
  527.1 5941 34
  528.0 3791 22
  545.6 3417 19
  567.9 3838 22
  568.5 15180 86
  569.2 7237 41
  573.2 22010 125
  574.1 19560 111
  689.1 2273 13
  729.7 9011 51
  730.8 13120 75
  731.7 3915 22
  735.0 7474 43
  735.9 6241 36
  891.2 3385 19
  892.0 5542 32
  893.1 12130 69
  894.2 1934 11
  897.0 2045 12
  897.8 4266 24
  899.0 3529 20
  932.9 4172 24
  933.9 5293 30
  934.8 2165 12
  937.6 6992 40
  938.3 4208 24
  939.0 12180 69
  939.9 4194 24
  1094.2 7370 42
  1095.2 14220 81
  1096.2 16230 92
  1097.5 2060 12
  1099.6 19230 109
  1100.4 27970 159
  1101.4 26080 148
  1102.3 7540 43
  1216.4 1880 11
  1260.6 2567 15
  1261.3 14930 85
  1262.1 31270 178
  1262.9 63860 364
  1263.8 15710 89
  1264.9 5816 33
  1297.1 9330 53
  1297.9 13640 78
  1298.8 30030 171
  1299.6 9805 56
  1300.5 3335 19
  1301.8 2658 15
  1302.5 8206 47
  1303.4 18150 103
  1304.1 1766 10
  1304.7 12760 73
  1463.1 2717 15
  1463.7 27910 159
  1464.5 94660 539
  1465.1 1811 10
  1465.6 148300 844
  1466.2 8816 50
  1466.7 64640 368
  1467.5 13280 76
  1665.7 4641 26
  1666.3 48920 278
  1667.4 175500 999
  1668.0 30190 172
  1668.6 170900 973
  1669.5 115500 657
  1670.1 22940 131
  1670.9 5274 30
//

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