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MassBank Record: MSBNK-Fukuyama_Univ-FU000210

GlcNAcMan4GlcNAcManGlcNAc2; LC-ESI-QQ; MS2; CE:35V; Amide

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Fukuyama_Univ-FU000210
RECORD_TITLE: GlcNAcMan4GlcNAcManGlcNAc2; LC-ESI-QQ; MS2; CE:35V; Amide
DATE: 2016.01.19 (Created 2009.08.19, 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; egg albumin

CH$NAME: GlcNAcMan4GlcNAcManGlcNAc2
CH$NAME: Man-alpha-1-6(Man-alpha-1-3)Man-alpha-1-6(GlcNAc-beta-1-4)(GlcNAc-beta-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Hybrid type
CH$FORMULA: C62H104N4O46
CH$EXACT_MASS: 1640.59217
CH$SMILES: C(O1)(CO)C(C(O)C(C1OCC(C2O)OC(OCC(C4OC(C(NC(C)=O)9)OC(C(C9O)O)CO)OC(OC(C(CO)8)C(C(C(O8)OC(C(O)7)C(CO)OC(O)C7NC(C)=O)NC(C)=O)O)C(C4OC(O6)C(C(C(O)C(CO)6)O)OC(O5)C(C(O)C(C5CO)O)NC(C)=O)O)C(C(OC(C(O)3)OC(C(C(O)3)O)CO)2)O)O)O
CH$IUPAC: InChI=1S/C62H104N4O46/c1-14(74)63-27-39(86)48(23(10-72)98-54(27)95)107-57-30(66-17(4)77)40(87)49(24(11-73)104-57)108-61-47(94)52(111-62-53(43(90)35(82)22(9-71)103-62)112-56-29(65-16(3)76)38(85)32(79)19(6-68)100-56)50(109-55-28(64-15(2)75)37(84)31(78)18(5-67)99-55)26(106-61)13-97-59-46(93)51(110-60-45(92)42(89)34(81)21(8-70)102-60)36(83)25(105-59)12-96-58-44(91)41(88)33(80)20(7-69)101-58/h18-62,67-73,78-95H,5-13H2,1-4H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51+,52-,53+,54-,55+,56+,57+,58+,59+,60-,61+,62-/m1/s1
CH$LINK: CHEMSPIDER 24606137
CH$LINK: KEGG G00292
CH$LINK: INCHIKEY DBMBBXZYRBRWPB-OLHICTJMSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 35.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 30.887 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C71H115N5O47
MS$FOCUSED_ION: DERIVATIVE_MASS 1789.67624
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1790.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00xr-2033591510-bcc21f0cf8941f745a3e
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  365.6 7911 557
  366.5 1187 84
  370.0 2867 202
  370.6 9635 678
  371.3 3374 238
  515.1 1724 121
  528.2 4379 308
  565.4 1653 116
  568.2 5905 416
  569.0 2634 185
  569.8 3197 225
  572.9 1017 72
  573.4 14190 999
  574.3 10920 769
  575.1 723.0 51
  691.2 907.0 64
  708.2 960.0 68
  729.5 1158 82
  730.4 2568 181
  731.3 1708 120
  734.9 1104 78
  735.8 3426 241
  851.4 896.0 63
  891.2 2036 143
  892.0 729.0 51
  892.8 5089 358
  894.7 1803 127
  897.4 2010 142
  899.2 1252 88
  933.0 745.0 52
  937.8 2005 141
  939.0 2375 167
  940.0 1143 80
  1013.1 962.0 68
  1013.7 3771 265
  1053.4 3596 253
  1054.2 1151 81
  1054.9 5185 365
  1055.6 895.0 63
  1056.4 962.0 68
  1058.5 946.0 67
  1081.9 822.0 58
  1099.6 1690 119
  1101.9 2241 158
  1215.2 2094 147
  1216.1 3833 270
  1216.8 971.0 68
  1217.7 4619 325
  1221.2 718.0 51
  1256.3 2046 144
  1257.1 737.0 52
  1257.7 2510 177
  1258.9 1319 93
  1260.9 909.0 64
  1262.4 2811 198
  1263.4 2415 170
  1264.3 1110 78
  1303.6 738.0 52
  1384.4 771.0 54
  1417.7 8254 581
  1418.3 1116 79
  1418.8 5568 392
  1419.7 8567 603
  1420.9 4517 318
  1423.2 1535 108
  1424.6 7592 534
  1426.1 4503 317
  1465.5 806.0 57
  1585.1 4549 320
  1585.8 6055 426
  1586.6 5071 357
  1587.4 1588 112
  1588.1 2905 205
  1588.9 790.0 56
  1618.7 1038 73
  1626.2 1353 95
  1627.1 2819 198
  1629.0 2662 187
  1771.9 746.0 53
  1786.7 1042 73
  1787.5 1874 132
  1788.2 9111 641
  1789.1 7478 526
  1790.0 6756 476
  1790.7 2174 153
  1791.4 3660 258
//

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