MassBank Record: MSBNK-Fukuyama_Univ-FU000164
ACCESSION: MSBNK-Fukuyama_Univ-FU000164
RECORD_TITLE: ManGlcNAc2; LC-ESI-QQ; MS2; CE:15V; Amide
DATE: 2016.01.19 (Created 2009.08.19, modified 2011.05.06)
AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
LICENSE: CC BY-SA
PUBLICATION: Fumito Matsuura and Margaret Z. Jones (1985) Structural Characterization of Novel Complex Oligosacharides Accumulated in the Caprine beta-Mannosidosis Kidney. J. Biol. Chem., 260, 15239-15245. PMID:4066670
COMMENT: [Chemical] Source; bovine beta-mannosidosis kidney
CH$NAME: ManGlcNAc2
CH$NAME: Man-beta-1-4GlcNAc-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose Type
CH$FORMULA: C22H38N2O16
CH$EXACT_MASS: 586.22213
CH$SMILES: CC(=O)NC(C(O)3)C(O)C(C(CO)O3)OC(O1)C(NC(C)=O)C(O)C(OC(O2)C(O)C(O)C(O)C(CO)2)C(CO)1
CH$IUPAC: InChI=1S/C22H38N2O16/c1-6(28)23-11-14(31)18(9(4-26)36-20(11)35)39-21-12(24-7(2)29)15(32)19(10(5-27)38-21)40-22-17(34)16(33)13(30)8(3-25)37-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20-,21+,22+/m1/s1
CH$LINK: CHEMSPIDER
9642227
CH$LINK: KEGG
G00869
CH$LINK: INCHIKEY
OCPQLCXSCTTXMX-NOOLRNBNSA-N
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15.0 V
AC$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 100 C
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$CHROMATOGRAPHY: RETENTION_TIME 6.544 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C31H49N3O17
MS$FOCUSED_ION: DERIVATIVE_MASS 735.30620
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 736.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-0005010900-9c04c6a012e8a7a2f48d
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
365.4 15010 77
366.0 105200 538
366.7 12920 66
370.5 13630 70
371.1 49750 254
573.7 35680 183
574.6 16700 85
689.8 6972 36
690.6 4401 23
735.5 118800 608
736.4 195300 999
737.1 22250 114
//