ACCESSION: MSBNK-Fukuyama_Univ-FU000253
RECORD_TITLE: Man2XylManGlcNAc2; LC-ESI-QQ; MS2; CE:20V; ODS
DATE: 2016.01.19 (Created 2009.08.28, modified 2011.05.06)
AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
LICENSE: CC BY-SA
COMMENT: [Chemical] Source; carrot glycoprotein

CH$NAME: Man2XylManGlcNAc2
CH$NAME: Man-alpha-1-6(Man-alpha-1-3)(Xyl-beta-1-2)Man-beta-1-4GlcNAc-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C₃₉H₆₆N₂O₃₀
CH$EXACT_MASS: 1042.37004
CH$SMILES: OC(C1O)C(OCC(O2)C(C(OC(O6)C(C(C(O)C(CO)6)O)O)C(OC(C(O)5)OCC(O)C5O)C2OC(C4CO)C(O)C(C(O4)OC(C3O)C(OC(C3NC(C)=O)O)CO)NC(C)=O)O)OC(C(O)1)CO
CH$IUPAC: InChI=1S/C39H66N2O30/c1-9(46)40-17-23(53)30(14(5-44)63-34(17)60)68-35-18(41-10(2)47)24(54)31(15(6-45)66-35)69-39-33(71-37-27(57)19(49)11(48)7-61-37)32(70-38-29(59)26(56)21(51)13(4-43)65-38)22(52)16(67-39)8-62-36-28(58)25(55)20(50)12(3-42)64-36/h11-39,42-45,48-60H,3-8H2,1-2H3,(H,40,46)(H,41,47)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38-,39+/m1/s1
CH$LINK: CHEMSPIDER 24606152
CH$LINK: KEGG G00471
CH$LINK: INCHIKEY ZMOFNTJDOXHCRX-FUBKJYJRSA-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$CHROMATOGRAPHY: COLUMN_NAME Wakosil 5C18-200 2.0 mm X 250 mm (Wako)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 9/91 at 0 min, 11/89 at 60 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 34.165 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C48H77N3O31
MS$FOCUSED_ION: DERIVATIVE_MASS 1191.45410
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1192.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-1900000000-f83016726780f54dee90
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  370.2 3631 17
  371.1 6458 30
  527.6 4958 23
  573.9 7640 36
  689.9 4330 20
  820.4 2776 13
  821.1 20780 97
  822.1 18310 86
  823.0 3142 15
  897.4 3283 15
  898.3 2657 12
  1028.7 8023 37
  1029.5 4962 23
  1030.1 13550 63
  1031.0 6576 31
  1058.7 5322 25
  1059.5 12940 60
  1060.5 13270 62
  1189.8 4524 21
  1190.3 58220 272
  1191.3 195200 912
  1192.4 213800 999
  1193.3 57190 267
  1194.0 4041 19
//