ACCESSION: MSBNK-Fukuyama_Univ-FU000040
RECORD_TITLE: Man4GlcNAc-IV; LC-ESI-QQ; MS2; CE:25V; 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$NAME: Man4GlcNAc-IV
CH$NAME: Man-alpha-1-6(Man-alpha-1-2Man-alpha-1-3)Man-beta-1-7GlcNAc
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)O)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
CH$IUPAC: InChI=1S/C32H55NO26/c1-7(38)33-13-18(43)25(11(5-37)52-28(13)50)57-31-24(49)26(17(42)12(56-31)6-51-29-22(47)19(44)14(39)8(2-34)53-29)58-32-27(21(46)16(41)10(4-36)55-32)59-30-23(48)20(45)15(40)9(3-35)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-/m1/s1
CH$LINK: INCHIKEY APFDGFTWPXUJGF-UPCDGGJSSA-N
CH$LINK: PUBCHEM CID:91855146
CH$LINK: CHEMSPIDER 24606103
CH$LINK: KEGG G00720

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$MASS_SPECTROMETRY: COLLISION_ENERGY 25.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 23.501 min
AC$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$SPLASH: splash10-0avi-8008032090-6e362f8230f7d1d58f6c
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  324.8 2514 42
  370.3 9521 159
  370.9 59920 999
  371.8 9791 163
  372.4 1894 32
  532.2 5264 88
  533.0 19220 320
  533.8 10000 167
  648.6 2035 34
  694.2 5726 95
  695.1 10780 180
  695.8 2742 46
  696.5 4047 67
  855.9 20630 344
  856.5 4171 70
  857.1 44950 749
  858.1 17210 287
  858.7 2394 40
  1017.9 10350 173
  1018.6 26510 442
  1019.6 38960 650
  1020.5 13490 225
//