ACCESSION: MSBNK-Fukuyama_Univ-FU000261
RECORD_TITLE: GlcNAc2Man2XylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:40V; Amide
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$NAME: GlcNAc2Man2XylManGlcNAcFucGlcNAc
CH$NAME: GlcNAc-beta-1-2Man-alpha-1-6(GlcNAc-beta-1-2Man-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: C61H102N4O44
CH$EXACT_MASS: 1594.58669
CH$SMILES: OCC(C(OC(O5)C(C(OC(O8)C(OC(C(NC(C)=O)9)OC(CO)C(O)C9O)C(C(O)C8CO)O)C(C5COC(O6)C(OC(O7)C(NC(C)=O)C(C(C(CO)7)O)O)C(O)C(C(CO)6)O)O)OC(C(O)4)OCC(O)C4O)1)OC(OC(C(OC(C3O)OC(C)C(C(O)3)O)2)C(CO)OC(O)C(NC(C)=O)2)C(C1O)NC(C)=O
CH$IUPAC: InChI=1S/C61H102N4O44/c1-14-31(77)41(87)45(91)58(95-14)105-48-30(65-18(5)75)53(92)96-25(11-71)47(48)104-56-29(64-17(4)74)40(86)46(24(10-70)101-56)103-61-52(109-57-44(90)32(78)19(76)12-93-57)49(106-60-51(43(89)36(82)23(9-69)100-60)108-55-28(63-16(3)73)39(85)34(80)21(7-67)98-55)37(83)26(102-61)13-94-59-50(42(88)35(81)22(8-68)99-59)107-54-27(62-15(2)72)38(84)33(79)20(6-66)97-54/h14,19-61,66-71,76-92H,6-13H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45-,46+,47+,48+,49-,50-,51-,52-,53+,54-,55-,56-,57-,58-,59-,60+,61-/m0/s1
CH$LINK: CHEMSPIDER
24606154
CH$LINK: KEGG
G01432
CH$LINK: INCHIKEY
AVKOSBZBWSUEOK-AUJHOTQJSA-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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$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$CHROMATOGRAPHY: COLUMN_NAME TSK-GEL Amide-80 2.0 mm X 250 mm (TOSOH)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 74/26 at 0 min, 50/50 at 60 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 29.744 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 62.88 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C70H113N5O45
MS$FOCUSED_ION: DERIVATIVE_MASS 1743.67076
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1744.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-3119072230-87416ae5b5ef2a9a4d51
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
336.1 2832 105
365.2 5464 203
365.9 24260 903
366.7 5308 198
370.0 4895 182
370.7 26830 999
371.4 4857 181
497.2 1629 61
516.7 7035 262
526.8 6535 243
527.7 15280 569
528.5 3859 144
573.3 17050 635
574.2 15970 595
649.3 1645 61
658.9 3636 135
659.7 8528 318
660.4 1649 61
674.3 1763 66
688.7 1966 73
690.0 4790 178
708.0 1627 61
719.5 2485 93
720.2 5315 198
730.8 3626 135
735.5 4672 174
736.7 2092 78
821.5 1639 61
822.2 2515 94
862.7 7012 261
863.4 1722 64
867.6 2840 106
868.4 1684 63
891.6 2677 100
892.8 4281 159
893.8 3846 143
897.0 4788 178
898.4 4296 160
1023.4 2497 93
1024.3 9373 349
1025.1 4952 184
1025.8 2399 89
1028.7 2261 84
1029.5 4078 152
1039.1 2272 85
1044.0 2172 81
1059.0 2412 90
1059.9 2484 92
1060.5 1999 74
1171.2 2106 78
1175.8 2585 96
1191.3 2245 84
1192.7 4330 161
1226.7 3310 123
1227.5 2262 84
1228.2 8629 321
1262.8 2608 97
1337.1 2849 106
1338.8 2456 91
1377.4 2417 90
1378.4 4725 176
1394.7 4332 161
1395.6 3996 149
1408.9 3426 128
1539.5 5241 195
1540.3 5941 221
1541.3 4137 154
1598.3 2132 79
1742.6 3377 126
1743.7 2563 95
//
