ACCESSION: MSBNK-Fukuyama_Univ-FU000255
RECORD_TITLE: Man2XylManGlcNAc2; LC-ESI-QQ; MS2; CE:30V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 34.056 min
AC$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$SPLASH: splash10-00di-4208064190-dbb2981fe6e6ef9a5c7c
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  324.9 8535 142
  330.4 1300 22
  365.4 3818 64
  366.2 17400 289
  367.1 3008 50
  370.2 11360 189
  370.8 60060 999
  371.6 15930 265
  372.3 2280 38
  456.6 1243 21
  487.0 1724 29
  497.3 1534 26
  498.1 1644 27
  502.3 1875 31
  527.0 4595 76
  527.8 18900 314
  528.5 6657 111
  572.8 8149 136
  573.5 31200 519
  574.4 16380 272
  575.2 3313 55
  659.1 14710 245
  659.6 1866 31
  660.1 9978 166
  660.8 3671 61
  688.8 7459 124
  689.6 27220 453
  690.4 7746 129
  706.1 3006 50
  734.9 5983 100
  735.5 5161 86
  736.3 10740 179
  737.1 2922 49
  820.3 2519 42
  821.0 17120 285
  821.8 42970 715
  822.7 15220 253
  823.4 3473 58
  851.5 2303 38
  852.3 2054 34
  866.9 2355 39
  867.7 1305 22
  868.6 2891 48
  896.4 2586 43
  897.1 11830 197
  897.9 14520 242
  898.6 4553 76
  899.3 7525 125
  1028.1 1477 25
  1029.0 8601 143
  1030.1 10730 178
  1030.8 7203 120
  1031.6 4101 68
  1058.2 2022 34
  1059.0 6424 107
  1059.7 15880 264
  1060.6 8993 150
  1061.3 3363 56
  1061.9 2032 34
  1190.4 4977 83
  1191.3 15640 260
  1192.4 12000 200
  1193.4 5014 83
//