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MassBank Record: MSBNK-Fukuyama_Univ-FU000098

Man6GlcNAc-V; 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-FU000098
RECORD_TITLE: Man6GlcNAc-V; 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$NAME: Man6GlcNAc-V
CH$NAME: Man-alpha-1-3Man-alpha-1-6(Man-alpha-1-2Man-alpha-1-2Man-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)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)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[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C44H75NO36/c1-9(52)45-17-24(59)33(15(7-51)70-38(17)68)77-42-32(67)35(23(58)16(76-42)8-69-39-31(66)34(22(57)14(6-50)71-39)78-40-29(64)25(60)18(53)10(2-46)72-40)79-43-37(28(63)21(56)12(4-48)74-43)81-44-36(27(62)20(55)13(5-49)75-44)80-41-30(65)26(61)19(54)11(3-47)73-41/h10-44,46-51,53-68H,2-8H2,1H3,(H,45,52)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39+,40-,41-,42+,43-,44-/m1/s1
CH$LINK: INCHIKEY BYNNHMOKYKVNMF-AXPJNKMQSA-N
CH$LINK: PUBCHEM CID:91851814
CH$LINK: CHEMSPIDER 24606113
CH$LINK: KEGG G01168

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$CHROMATOGRAPHY: RETENTION_TIME 25.678 min
AC$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$SPLASH: splash10-00di-0009020000-7b26938ae1698991c503
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  324.7 4041 43
  325.9 2646 28
  370.3 18470 197
  371.0 93550 999
  371.9 24570 262
  372.6 4750 51
  532.4 10950 117
  533.3 24260 259
  534.2 13490 144
  694.4 5041 54
  695.6 5127 55
  856.8 3473 37
  1018.4 3134 33
  1019.7 3617 39
  1182.5 2207 24
  1343.9 1876 20
//

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