MassBank Record: FU000190

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Gal2GlcNAc2Man3GlcNAc2; LC-ESI-QQ; MS2; CE:25V; Amide

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

ACCESSION: FU000190
RECORD_TITLE: Gal2GlcNAc2Man3GlcNAc2; LC-ESI-QQ; MS2; CE:25V; 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; human IgG, Asialo Fetuin

CH$NAME: Gal2GlcNAc2Man3GlcNAc2
CH$NAME: Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-6(Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C62H104N4O46
CH$EXACT_MASS: 1640.59216999999989639036357402801513671875
CH$SMILES: C(C(O2)C(C(O)C(C(OC(C9O)C(OC(C9O)CO)OC(C3O)C(O)C(COC(O8)C(C(O)C(O)C(CO)8)OC(C6NC(C)=O)OC(C(OC(C7O)OC(C(C7O)O)CO)C6O)CO)OC3OC(C5O)C(CO)OC(C5NC(C)=O)OC(C4CO)C(C(C(O)O4)NC(C)=O)O)2)NC(C)=O)OC(O1)C(C(C(O)C1CO)O)O)O
CH$IUPAC: InChI=1S/C62H104N4O46/c1-14(75)63-27-36(84)47(22(9-71)97-54(27)95)106-55-28(64-15(2)76)37(85)50(25(12-74)102-55)109-60-46(94)51(110-62-53(43(91)34(82)21(8-70)101-62)112-57-30(66-17(4)78)39(87)49(24(11-73)104-57)108-59-45(93)41(89)32(80)19(6-68)99-59)35(83)26(105-60)13-96-61-52(42(90)33(81)20(7-69)100-61)111-56-29(65-16(3)77)38(86)48(23(10-72)103-56)107-58-44(92)40(88)31(79)18(5-67)98-58/h18-62,67-74,79-95H,5-13H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-,50-,51+,52+,53+,54-,55+,56+,57+,58+,59+,60+,61+,62-/m1/s1
CH$LINK: CHEMSPIDER 24606131
CH$LINK: INCHIKEY GRHWEVYJIHXESA-HBHDJDHDSA-N
CH$LINK: KEGG G00274

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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$MASS_SPECTROMETRY: SCANNING 40-2886 amu/sec (m/z = 20-2040)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 31.480 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN/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 1791.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0000300900-f762524fa61338f3dd73
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  365.3 2730 45
  366.0 5807 95
  370.3 784.0 13
  526.9 2233 36
  527.8 1066 17
  575.1 861.0 14
  690.5 699.0 11
  735.3 1831 30
  735.9 730.0 12
  736.8 876.0 14
  892.7 1312 21
  896.7 2513 41
  897.7 1184 19
  898.3 4329 71
  1035.5 858.0 14
  1053.5 830.0 14
  1054.4 1833 30
  1055.6 1306 21
  1058.4 1167 19
  1059.1 3089 50
  1059.7 693.0 11
  1060.3 4741 77
  1061.0 1026 17
  1099.1 909.0 15
  1102.7 1158 19
  1221.5 666.0 11
  1261.9 2009 33
  1263.0 2600 42
  1264.0 1033 17
  1417.8 1700 28
  1418.6 722.0 12
  1419.3 3783 62
  1420.2 4381 72
  1420.7 676.0 11
  1422.7 10870 177
  1423.3 2651 43
  1423.9 14430 236
  1424.8 27580 450
  1425.8 11230 183
  1426.6 858.0 14
  1428.4 1118 18
  1626.9 648.0 11
  1704.6 1830 30
  1786.3 1221 20
  1787.0 6264 102
  1787.8 33380 545
  1788.8 49750 812
  1789.3 1051 17
  1789.9 61200 999
  1790.7 30150 492
  1791.5 3460 56
//