ACCESSION: MSBNK-Fukuyama_Univ-FU000021
RECORD_TITLE: 6-Man4GlcNAc-II; LC-ESI-QQ; MS2; CE:35V; 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$NAME: 6-Man4GlcNAc-II
CH$NAME: Man-alpha-1-2Man-alpha-1-3Man-alpha-1-6Man-beta-1-6GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
CH$FORMULA: C₃₂H₅₅NO₂₆
CH$EXACT_MASS: 869.30123
CH$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)O)O
CH$IUPAC: InChI=1S/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-23(48)20(45)16(41)12(56-31)6-51-29-24(49)26(17(42)10(4-36)53-29)58-32-27(21(46)15(40)9(3-35)55-32)59-30-22(47)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1
CH$LINK: INCHIKEY PCXILZGGAZMMMY-UPCDGGJSSA-N
CH$LINK: PUBCHEM CID:137628487
CH$LINK: CHEMSPIDER 24606100
CH$LINK: KEGG G06977

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35.0 V
AC$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 101C
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$CHROMATOGRAPHY: RETENTION_TIME 14.808 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C41H66N2O27
MS$FOCUSED_ION: DERIVATIVE_MASS 1018.38529
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1019.30
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0009030000-cd6eaa5f95ec0e816ad4
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  324.5 1168 70
  325.5 1148 69
  326.3 514.0 31
  329.6 506.0 30
  354.6 572.0 34
  367.7 945.0 57
  370.4 4963 298
  371.1 16630 999
  372.0 5657 340
  486.4 526.0 32
  487.3 816.0 49
  532.3 3467 208
  533.2 7121 428
  534.0 2988 179
  696.1 524.0 31
//