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MassBank Record: MSBNK-Fukuyama_Univ-FU000092

Man6GlcNAc-III; LC-ESI-QQ; MS2; CE:40V; Amide

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

ACCESSION: MSBNK-Fukuyama_Univ-FU000092
RECORD_TITLE: Man6GlcNAc-III; LC-ESI-QQ; MS2; CE:40V; Amide
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$NAME: Man6GlcNAc-III
CH$NAME: Man-alpha-1-6(Man-alpha-1-2Man-alpha-1-3)Man-alpha-1-6(Man-alpha-1-3)Man-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
CH$FORMULA: C44H75NO36
CH$EXACT_MASS: 1193.40688
CH$SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-43-33(67)36(79-41-30(64)26(60)19(53)11(3-47)73-41)23(57)16(77-43)8-70-40-32(66)35(22(56)15(76-40)7-69-39-29(63)25(59)18(52)10(2-46)72-39)80-44-37(28(62)21(55)13(5-49)75-44)81-42-31(65)27(61)20(54)12(4-48)74-42/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-/m1/s1
CH$LINK: INCHIKEY NHYZSWZDJSUGSF-CVLINWSISA-N
CH$LINK: PUBCHEM CID:91862493
CH$LINK: CHEMSPIDER 24606112
CH$LINK: KEGG G00718

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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$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 100C
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$CHROMATOGRAPHY: RETENTION_TIME 25.906 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 62.88 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C53H86N2O37
MS$FOCUSED_ION: DERIVATIVE_MASS 1342.49094
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1343.30
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0009033000-8182de6eaa3ffe2a9683
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  325.1 8896 72
  370.3 16450 133
  371.0 123200 999
  372.0 68220 553
  487.3 4280 35
  532.2 14440 117
  533.1 65520 531
  534.1 18910 153
  648.6 3747 30
  694.0 11910 97
  694.7 27980 227
  695.6 35050 284
  696.4 13650 111
  856.2 5436 44
  857.4 10550 86
  858.5 4385 36
  1019.4 5393 44
  1020.3 6245 51
  1182.4 3814 31
  1342.3 3887 32
  1344.1 5875 48
//

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