MassBank Record: FU000192

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Gal2GlcNAc2Man3GlcNAc2; LC-ESI-QQ; MS2; CE:35V; Amide

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

ACCESSION: FU000192
RECORD_TITLE: Gal2GlcNAc2Man3GlcNAc2; 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; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 31.421 min
AC$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$SPLASH: splash10-01b9-3005910420-08260a366491abb24c35
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  364.9 852.0 33
  365.6 26120 999
  366.2 5717 219
  367.2 1147 44
  370.2 1397 53
  371.0 3469 133
  371.8 978.0 37
  528.1 7389 283
  573.7 4403 168
  574.7 926.0 35
  689.1 4047 155
  689.8 1270 49
  730.1 792.0 30
  735.5 1975 76
  736.5 1695 65
  892.6 1817 69
  896.4 824.0 32
  897.0 4028 154
  897.8 5126 196
  898.4 1282 49
  899.4 906.0 35
  1052.7 1124 43
  1053.5 2908 111
  1054.6 2597 99
  1055.7 1338 51
  1057.8 1099 42
  1058.5 939.0 36
  1059.1 4727 181
  1059.8 8600 329
  1060.7 3366 129
  1101.5 1176 45
  1261.6 2211 85
  1262.2 1189 45
  1262.9 1581 60
  1263.9 938.0 36
  1417.8 950.0 36
  1418.6 5063 194
  1419.6 4343 166
  1420.4 1966 75
  1421.8 796.0 30
  1422.6 4923 188
  1423.6 14450 553
  1424.2 3253 124
  1424.8 15240 583
  1425.7 8450 323
  1426.5 1943 74
  1786.6 1680 64
  1787.6 5504 211
  1788.5 8198 314
  1789.3 4150 159
  1790.0 6914 264
  1791.0 3056 117
//