ACCESSION: MSBNK-Fukuyama_Univ-FU000035
RECORD_TITLE: Man4GlcNAc-III; 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$NAME: Man4GlcNAc-III
CH$NAME: Man-alpha-1-3Man-alpha-1-6(Man-alpha-1-3)Man-beta-1-8GlcNAc
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)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-32-24(49)27(59-31-22(47)20(45)15(40)9(3-35)55-31)17(42)12(56-32)6-51-29-23(48)26(16(41)10(4-36)53-29)58-30-21(46)19(44)14(39)8(2-34)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32+/m1/s1
CH$LINK: INCHIKEY MYTOWJLGBGQJFW-DJSWZIGGSA-N
CH$LINK: PUBCHEM CID:91847598
CH$LINK: CHEMSPIDER 24606102
CH$LINK: KEGG G00629

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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.816 min
AC$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$SPLASH: splash10-00di-0009044010-fd0e8c837ce706f22200
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  325.2 15950 53
  370.2 21630 72
  370.8 298900 999
  371.5 92130 308
  372.3 49180 164
  487.2 9181 31
  532.0 22500 75
  532.7 127800 427
  533.5 59820 200
  534.3 19800 66
  694.2 52510 176
  695.1 152400 509
  696.1 51810 173
  856.0 12640 42
  856.9 33290 111
  857.7 23250 78
  1018.5 15460 52
  1019.4 25590 86
  1020.5 10900 36
//