ACCESSION: MSBNK-Fukuyama_Univ-FU000118
RECORD_TITLE: Man6GlcNAc-IV; LC-ESI-QQ; MS2; CE:30V; 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$NAME: Man6GlcNAc-IV
CH$NAME: Man-alpha-1-2Man-alpha-1-6Man-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[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)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$IUPAC: InChI=1S/C44H75NO36/c1-9(51)45-17-24(58)34(14(6-50)71-38(17)68)78-42-33(67)35(79-44-37(29(63)21(55)13(5-49)75-44)81-41-32(66)26(60)19(53)11(3-47)73-41)23(57)16(77-42)8-69-39-30(64)27(61)22(56)15(76-39)7-70-43-36(28(62)20(54)12(4-48)74-43)80-40-31(65)25(59)18(52)10(2-46)72-40/h10-44,46-50,52-68H,2-8H2,1H3,(H,45,51)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39+,40-,41-,42+,43+,44-/m1/s1
CH$LINK: INCHIKEY DZKRQYUJSWFLIP-KUODOYKHSA-N
CH$LINK: PUBCHEM CID:137628370
CH$LINK: CHEMSPIDER 24606116

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$CHROMATOGRAPHY: COLUMN_NAME Wakosil 5C18-200 2.0 mm X 250 mm (Wako)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.038 min
AC$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$SPLASH: splash10-060u-2109030030-7020889ba2ce07dbf8a7
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  370.2 1675 313
  370.9 5344 999
  371.8 3144 588
  475.8 866.0 162
  531.9 847.0 158
  532.5 3411 638
  533.3 1424 266
  534.1 2013 376
  695.5 939.0 176
  696.5 1121 210
  856.1 1152 215
  856.8 2948 551
  857.7 3076 575
  1018.6 2248 420
  1019.9 2899 542
  1181.1 1599 299
  1181.8 941.0 176
  1182.4 1451 271
  1341.9 1267 237
  1342.8 3145 588
  1343.9 4771 892
//