ACCESSION: MSBNK-Fukuyama_Univ-FU000166
RECORD_TITLE: Man3GlcNAc2; 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

CH$NAME: Man3GlcNAc2
CH$NAME: Man-alpha-1-6(Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose Type
CH$FORMULA: C₃₄H₅₈N₂O₂₆
CH$EXACT_MASS: 910.32778
CH$SMILES: OC(C(O)1)C(O)C(OC(C2O)C(C(OC(C5CO)C(C(C(O5)OC(C4CO)C(C(NC(C)=O)C(O4)O)O)NC(C)=O)O)OC2COC(O3)C(C(C(O)C(CO)3)O)O)O)OC1CO
CH$IUPAC: InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(12(5-39)55-30(15)53)60-31-16(36-9(2)42)21(47)28(13(6-40)58-31)61-34-26(52)29(62-33-25(51)23(49)18(44)11(4-38)57-33)19(45)14(59-34)7-54-32-24(50)22(48)17(43)10(3-37)56-32/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34+/m1/s1
CH$LINK: CHEMSPIDER 4450981
CH$LINK: KEGG G00311
CH$LINK: INCHIKEY ZTOKCBJDEGPICW-GWPISINRSA-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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 40-2886 amu/sec (m/z = 20-2040)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.682 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C43H69N3O27
MS$FOCUSED_ION: DERIVATIVE_MASS 1059.41184
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1060.80
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0bt9-9001002010-580fe6b8e653fdeda4ba
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  324.8 8237 11
  365.1 14940 20
  365.9 32910 44
  366.7 9274 12
  370.0 12780 17
  370.6 159100 214
  371.3 45790 62
  527.0 27140 37
  527.8 41770 56
  573.2 41810 56
  574.1 29580 40
  574.9 7569 10
  688.8 110600 149
  689.7 255700 344
  690.6 50320 68
  734.7 11080 15
  735.6 23330 31
  896.1 13740 18
  896.8 74530 100
  897.7 95200 128
  898.6 47790 64
  899.3 8498 11
  1057.8 18390 25
  1058.4 254800 343
  1059.2 742200 999
  1060.1 533600 718
  1061.0 195700 263
//