ACCESSION: MSBNK-Fukuyama_Univ-FU000258
RECORD_TITLE: Man2XylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:40V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.753 min
AC$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: splash10-00di-0009042020-34f8735af5dbbfe53516
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
314.3 1445 29
324.9 9716 193
325.5 2387 47
365.5 8682 173
366.4 11990 238
370.2 4307 86
370.9 50240 999
371.5 15800 314
413.2 1144 23
457.2 1013 20
470.7 1143 23
498.1 2043 41
498.9 1105 22
509.9 1047 21
516.9 5572 111
527.2 6345 126
528.1 11980 238
528.7 1944 39
573.5 15470 308
574.4 9951 198
659.6 3518 70
660.4 2822 56
689.3 7009 139
690.1 12210 243
690.7 1045 21
706.3 1082 22
720.5 1242 25
735.1 1390 28
736.3 4227 84
800.0 1049 21
820.8 1419 28
821.5 9154 182
822.4 11960 238
835.8 1920 38
852.0 1875 37
852.8 1101 22
897.3 3127 62
898.7 1261 25
968.0 1700 34
1059.9 1211 24
1060.7 1556 31
1206.7 1141 23
//
