ACCESSION: MSBNK-Fukuyama_Univ-FU000043
RECORD_TITLE: Man4GlcNAc-II; LC-ESI-QQ; MS2; CE:25V; 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$NAME: Man4GlcNAc-II
CH$NAME: Man-alpha-1-6Man-alpha-1-6(Man-alpha-1-3)Man-beta-1-4GlcNAc
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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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$IUPAC: InChI=1S/C32H55NO26/c1-7(37)33-13-18(42)26(10(4-36)53-28(13)50)58-32-25(49)27(59-31-24(48)20(44)15(39)9(3-35)55-31)17(41)12(57-32)6-52-30-23(47)21(45)16(40)11(56-30)5-51-29-22(46)19(43)14(38)8(2-34)54-29/h8-32,34-36,38-50H,2-6H2,1H3,(H,33,37)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26-,27+,28-,29+,30+,31-,32+/m1/s1
CH$LINK: INCHIKEY ZJOAKTKXOWGFSP-SZWKDZKVSA-N
CH$LINK: PUBCHEM CID:91859618
CH$LINK: CHEMSPIDER 24606104
CH$LINK: KEGG G01368

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$CHROMATOGRAPHY: COLUMN_NAME TSK-GEL Amide-80 2.0 mm X 250 mm (TOSOH)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.468 min
AC$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$SPLASH: splash10-0603-9004025060-b65bd5f09818b3debd7e
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  370.4 5254 277
  371.1 12840 677
  372.1 3432 181
  486.3 1137 60
  532.1 2974 157
  532.9 7545 398
  533.7 4650 245
  694.2 2509 132
  694.9 15480 816
  695.7 7424 391
  696.4 2057 108
  855.6 1871 99
  856.4 12170 642
  857.4 14470 763
  858.4 2676 141
  1017.4 1303 69
  1018.1 8804 464
  1019.0 18950 999
  1019.5 1863 98
  1020.1 12290 648
  1020.7 2980 157
//