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
//