MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Fukuyama_Univ-FU000155

Man8GlcNAc-II; LC-ESI-QQ; MS2; CE:40V; ODS

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

ACCESSION: MSBNK-Fukuyama_Univ-FU000155
RECORD_TITLE: Man8GlcNAc-II; LC-ESI-QQ; MS2; CE:40V; ODS
DATE: 2016.01.19 (Created 2009.02.18, modified 2011.05.06)
AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
LICENSE: CC BY-SA

CH$NAME: Man8GlcNAc-II
CH$NAME: Man-alpha-1-2Man-alpha-1-6(Man-alpha-1-2Man-alpha-1-3)Man-alpha-1-6(Man-alpha-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
CH$FORMULA: C56H95NO46
CH$EXACT_MASS: 1517.51252
CH$SMILES: C(C(C(O)1)OC(OC(C(OCC(O5)C(C(C(C5OCC(O8)C(O)C(C(C(OC(C(CO)9)C(O)C(NC(C)=O)C(O9)O)8)O)OC(C6OC(O7)C(O)C(C(C7CO)O)O)OC(CO)C(C6O)O)O)OC(O4)C(C(C(C4CO)O)O)OC(C(O)3)OC(C(O)C3O)CO)O)2)C(O)C(C(CO)O2)O)C(O)C1O)O
CH$IUPAC: InChI=1S/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-56-47(36(80)27(71)17(7-63)95-56)103-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-55-46(35(79)26(70)16(6-62)94-55)102-51-38(82)32(76)23(67)13(3-59)91-51)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-50-37(81)31(75)22(66)12(2-58)90-50/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1
CH$LINK: INCHIKEY LQDFTCZNRPNLNW-YPMFQPMPSA-N
CH$LINK: PUBCHEM CID:91851041
CH$LINK: CHEMSPIDER 24606122
CH$LINK: KEGG G00621

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 896 L/Hr
AC$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 100C
AC$CHROMATOGRAPHY: COLUMN_NAME Wakosil 5C18-200 2.0 mm X 250 mm (Wako)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 9/91 at 0 min, 11/89 at 60 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.321 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 62.88 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C65H106N2O47
MS$FOCUSED_ION: DERIVATIVE_MASS 1666.59659
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1667.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0009024020-7c3399476bad57ad7ec5
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  324.4 2365 64
  325.2 4343 117
  370.5 13790 372
  371.3 37040 999
  372.0 3196 86
  486.3 4073 110
  487.6 1715 46
  533.0 12660 341
  533.6 2295 62
  695.0 2410 65
  695.9 2339 63
  839.9 1586 43
  856.6 14100 380
  857.4 3402 92
  894.8 1639 44
  1018.7 3031 82
  1180.1 1649 44
  1180.9 1584 43
  1302.9 1777 48
  1342.9 3595 97
  1343.7 2516 68
  1504.5 1573 42
  1665.3 5003 135
  1666.0 1514 41
  1666.6 6948 187
  1667.5 6755 182
  1668.3 1818 49
  1669.0 5067 137
//

Imprint Feedback
system version 2.2.5

Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium

Responsible: Hannes Bohring

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.

de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo