MassBank Record: MSBNK-Fukuyama_Univ-FU000020
ACCESSION: MSBNK-Fukuyama_Univ-FU000020
RECORD_TITLE: 6-Man4GlcNAc-II; LC-ESI-QQ; MS2; CE:30V; 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-1-5GlcNAc
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 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$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 101C
AC$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 14.817 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$SPLASH: splash10-0089-0007091000-df7f6170762def5beae5
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
325.0 1311 71
370.5 6947 376
371.2 14420 780
372.1 2190 118
486.5 716.0 39
487.3 894.0 48
532.1 5211 282
533.0 18480 999
533.7 5393 292
534.4 1241 67
694.1 1324 72
694.9 1866 101
695.8 1932 104
856.0 654.0 35
856.9 582.0 31
1019.4 1615 87
//