ACCESSION: MSBNK-Fukuyama_Univ-FU000165
RECORD_TITLE: ManGlcNAc2; LC-ESI-QQ; MS2; CE:20V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.679 min
AC$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$SPLASH: splash10-01b9-0009020100-8f84430e40cc69d5299c
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  325.1 7100 41
  365.4 16090 93
  365.9 173300 999
  366.6 16110 93
  370.4 15510 89
  371.0 93660 540
  371.7 7333 42
  527.4 9313 54
  528.3 10840 62
  573.3 10710 62
  573.9 36910 213
  574.7 13190 76
  689.5 6060 35
  690.5 4682 27
  735.1 3868 22
  735.7 28800 166
  736.5 19510 112
  737.1 3812 22
//