Dataset

Man6GlcNAc2-I; LC-ESI-QQ; MS2; CE:30V; Amide

This MassBank record with Accession MSBNK-Fukuyama_Univ-FU000218 contains the MS2 mass spectrum of Man6GlcNAc2-I with the InChIkey LRZHHNAKZUMMFF-KELFVZTASA-N.

Chemical Information

molecular Image
InChI InChI=1S/C52H88N2O41/c1-11(61)53-21-29(69)40(17(7-59)83-45(21)80)91-46-22(54-12(2)62)30(70)41(18(8-60)88-46)92-51-39(79)43(94-52-44(34(74)26(66)16(6-58)87-52)95-50-37(77)33(73)25(65)15(5-57)86-50)28(68)20(90-51)10-82-48-38(78)42(93-49-36(76)32(72)24(64)14(4-56)85-49)27(67)19(89-48)9-81-47-35(75)31(71)23(63)13(3-55)84-47/h13-52,55-60,63-80H,3-10H2,1-2H3,(H,53,61)(H,54,62)/t13-,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-/m1/s1
SMILES C(O1)(OCC(O2)C(O)C(OC(C8O)OC(C(C8O)O)CO)C(C2OCC(C(O)5)OC(C(C5OC(O7)C(C(O)C(O)C(CO)7)OC(C(O)6)OC(C(O)C6O)CO)O)OC(C(O)3)C(CO)OC(OC(C4O)C(CO)OC(C4NC(C)=O)O)C3NC(C)=O)O)C(O)C(O)C(O)C1CO
InChI Key LRZHHNAKZUMMFF-KELFVZTASA-N
Molecular Formula C52H88N2O41
Exact Mass 1396.486 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fukuyama_Univ-FU000218
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MetadataPublished 2016-01-19
Related Molecule
  • N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    65698 Brenda
    71518 ChEBI
    70698383 PubChem
    The data in this table is sourced from UniChem at EBI.