ACCESSION: MSBNK-Fukuyama_Univ-FU000085
RECORD_TITLE: Man6GlcNAc-VI; LC-ESI-QQ; MS2; CE:30V; 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$NAME: Man6GlcNAc-VI
CH$NAME: Man-alpha-1-2Man-alpha-1-3Man-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: 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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)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$IUPAC: InChI=1S/C44H75NO36/c1-9(52)45-17-24(59)33(15(7-51)70-38(17)68)77-42-32(67)35(79-44-37(28(63)21(56)13(5-49)75-44)81-41-30(65)26(61)19(54)11(3-47)73-41)23(58)16(76-42)8-69-39-31(66)34(22(57)14(6-50)71-39)78-43-36(27(62)20(55)12(4-48)74-43)80-40-29(64)25(60)18(53)10(2-46)72-40/h10-44,46-51,53-68H,2-8H2,1H3,(H,45,52)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39+,40-,41-,42+,43-,44-/m1/s1
CH$LINK: INCHIKEY MFJUBYIWHUWRJW-AXPJNKMQSA-N
CH$LINK: PUBCHEM CID:91858503
CH$LINK: CHEMSPIDER 24606111
CH$LINK: KEGG G05905

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 24.785 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 62.64 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$SPLASH: splash10-0006-1009010020-7e0a8f58feb92535e1a9
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  370.9 82670 567
  371.7 23380 160
  532.4 24640 169
  533.3 32550 223
  695.2 17090 117
  856.4 29710 204
  857.2 69650 478
  858.0 23050 158
  1018.3 16390 112
  1019.3 25060 172
  1020.2 17130 117
  1181.3 23600 162
  1341.4 14870 102
  1342.1 45030 309
  1343.0 145700 999
  1343.9 94790 650
  1344.7 45710 313
//