ACCESSION: MSBNK-Fukuyama_Univ-FU000257
RECORD_TITLE: Man2XylManGlcNAcFucGlcNAc; 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$NAME: Man2XylManGlcNAcFucGlcNAc
CH$NAME: Man-alpha-1-6(Man-alpha-1-3)(Xyl-beta-1-2)Man-beta-1-4GlcNAc-beta-1-4(Fuc-alpha-1-3)GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C45H76N2O34
CH$EXACT_MASS: 1188.42795
CH$SMILES: OC(C7O)C(OCC7O)OC(C(OC(C6O)OC(CO)C(O)C6O)1)C(OC(C(CO)3)C(O)C(C(OC(C(OC(O5)C(O)C(C(C5C)O)O)4)C(OC(O)C4NC(C)=O)CO)O3)NC(C)=O)OC(COC(O2)C(O)C(O)C(O)C2CO)C1O
CH$IUPAC: InChI=1S/C45H76N2O34/c1-10-21(55)27(61)32(66)43(71-10)79-36-20(47-12(3)53)39(68)72-17(7-51)35(36)78-40-19(46-11(2)52)26(60)34(16(6-50)75-40)77-45-38(81-42-30(64)22(56)13(54)8-69-42)37(80-44-33(67)29(63)24(58)15(5-49)74-44)25(59)18(76-45)9-70-41-31(65)28(62)23(57)14(4-48)73-41/h10,13-45,48-51,54-68H,4-9H2,1-3H3,(H,46,52)(H,47,53)/t10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-/m0/s1
CH$LINK: CHEMSPIDER
24606153
CH$LINK: KEGG
G00295
CH$LINK: INCHIKEY
UDCWMKJVKMPGDB-KWQUQPGISA-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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 898 L/Hr
AC$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 101 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$CHROMATOGRAPHY: RETENTION_TIME 18.560 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C54H87N3O35
MS$FOCUSED_ION: DERIVATIVE_MASS 1337.51201
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1338.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00dr-1319031061-9d1addb78e1133e53e1f
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
314.1 1258 60
324.4 1214 58
325.5 1575 75
365.3 1504 71
366.1 6107 290
370.5 12390 588
371.5 11030 523
457.0 1390 66
498.5 642.0 30
516.4 4472 212
517.2 10400 494
527.5 1408 67
528.2 6278 298
573.4 2666 127
574.1 8013 380
649.3 775.0 37
659.5 3860 183
660.4 2042 97
689.2 2005 95
690.0 5989 284
690.6 1255 60
719.7 2460 117
720.7 1467 70
735.2 961.0 46
736.1 954.0 45
736.7 2236 106
805.3 1042 49
806.6 916.0 43
820.8 2246 107
821.5 20400 968
822.4 21050 999
823.0 1199 57
835.1 776.0 37
836.0 2267 108
867.7 1906 90
881.5 787.0 37
897.5 2553 121
898.5 5352 254
967.2 4372 207
967.9 3716 176
968.7 6192 294
1029.1 1108 53
1029.9 2653 126
1030.9 1476 70
1043.1 777.0 37
1044.0 843.0 40
1044.8 1689 80
1059.4 3018 143
1060.3 4427 210
1145.9 798.0 38
1159.6 691.0 33
1175.3 3375 160
1176.2 5476 260
1177.0 1004 48
1190.9 2791 132
1191.7 11640 552
1192.7 7026 333
1193.3 1037 49
1205.4 3247 154
1206.1 1398 66
1206.8 6387 303
1291.9 939.0 45
1336.4 1911 91
1337.1 15230 723
1338.1 18430 875
1338.9 16060 762
1339.6 945.0 45
//
