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MassBank Record: MSBNK-Fukuyama_Univ-FU000075

Man5GlcNAc-II; LC-ESI-QQ; MS2; CE:50V; Amide

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Fukuyama_Univ-FU000075
RECORD_TITLE: Man5GlcNAc-II; LC-ESI-QQ; MS2; CE:50V; 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$NAME: Man5GlcNAc-II
CH$NAME: Man-alpha-1-2Man-alpha-1-6Man-alpha-1-6(Man-alpha-1-3)Man-beta-1-6GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
CH$FORMULA: C38H65NO31
CH$EXACT_MASS: 1031.35405
CH$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[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[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-37-29(58)31(69-35-27(56)22(51)16(45)9(2-40)63-35)20(49)14(67-37)7-60-34-26(55)24(53)19(48)13(66-34)6-61-38-32(25(54)18(47)11(4-42)65-38)70-36-28(57)23(52)17(46)10(3-41)64-36/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35-,36-,37+,38+/m1/s1
CH$LINK: INCHIKEY OZVKYBCQBZVIMQ-UFMFXXDWSA-N
CH$LINK: PUBCHEM CID:137628484
CH$LINK: CHEMSPIDER 24606109

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50.0 V
AC$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 100C
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$CHROMATOGRAPHY: RETENTION_TIME 21.723 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 62.88 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C47H76N2O32
MS$FOCUSED_ION: DERIVATIVE_MASS 1180.43812
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1181.02
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0009000000-e2f9e1865d47b5945634
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  354.0 3085 91
  370.6 33880 999
  371.4 21720 640
  532.9 5296 156
//

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