ACCESSION: MSBNK-Fukuyama_Univ-FU000254
RECORD_TITLE: Man2XylManGlcNAc2; LC-ESI-QQ; MS2; CE:25V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25.0 V
AC$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$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 34.816 min
AC$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$SPLASH: splash10-006x-4902011060-0434df629c46b0290780
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  325.0 2845 30
  365.2 3675 39
  366.0 5938 63
  370.2 14820 157
  371.0 45120 478
  371.7 5216 55
  526.9 2234 24
  527.6 9384 99
  528.3 4157 44
  572.8 2740 29
  573.4 19740 209
  574.3 9156 97
  659.0 5705 60
  659.8 11820 125
  660.7 2686 28
  688.7 2368 25
  689.3 13700 145
  690.2 10790 114
  735.1 3786 40
  736.0 6847 72
  820.4 8647 92
  821.1 45240 479
  822.0 64580 684
  822.8 18940 200
  823.5 4486 47
  851.5 2048 22
  867.0 2646 28
  867.9 6669 71
  868.8 2103 22
  896.9 5878 62
  897.7 16990 180
  898.6 8486 90
  899.5 3422 36
  1013.9 2150 23
  1028.0 2048 22
  1028.8 11350 120
  1029.7 25100 266
  1030.7 14230 151
  1031.6 2718 29
  1058.5 6471 69
  1059.2 19370 205
  1060.1 33340 353
  1060.8 10780 114
  1061.6 2804 30
  1190.2 15750 167
  1191.0 70610 747
  1192.0 94370 999
  1192.8 64680 685
  1193.5 27990 296
//