ACCESSION: MSBNK-Fukuyama_Univ-FU000163
RECORD_TITLE: ManGlcNAc2; LC-ESI-QQ; MS2; CE:10V; 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: Matsuura, F., and Jones, M. Z. (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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.637 min
AC$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$SPLASH: splash10-000i-0000000900-4d42f0a2b7ce69c4fe98
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  366.0 16440 50
  370.7 4075 12
  574.3 3971 12
  735.0 7846 24
  735.5 192900 592
  736.4 325700 999
  737.0 31090 95
//