MassBank Record: FU000191

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Gal2GlcNAc2Man3GlcNAc2; LC-ESI-QQ; MS2; CE:30V; Amide

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

ACCESSION: FU000191
RECORD_TITLE: Gal2GlcNAc2Man3GlcNAc2; LC-ESI-QQ; MS2; CE:30V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 31.362 min
AC$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$SPLASH: splash10-007c-2013810910-7f57b648f88842da3cb3
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  324.4 570.0 22
  365.0 5556 215
  365.8 14900 576
  366.5 1984 77
  370.8 3366 130
  527.0 3844 148
  527.9 1578 61
  570.6 574.0 22
  572.8 2213 85
  573.4 2141 83
  574.8 1749 68
  688.2 869.0 34
  689.7 2231 86
  721.8 1017 39
  734.6 1219 47
  735.8 886.0 34
  737.0 1578 61
  869.9 1717 66
  891.8 790.0 31
  892.9 655.0 25
  893.5 680.0 26
  896.1 705.0 27
  896.8 4235 164
  897.4 637.0 25
  898.2 5624 217
  899.1 1134 44
  1052.7 558.0 22
  1053.3 1225 47
  1054.0 4367 169
  1055.1 3516 136
  1058.2 1057 41
  1058.8 2663 103
  1059.6 7355 284
  1060.3 3833 148
  1061.0 848.0 33
  1100.0 563.0 22
  1100.9 854.0 33
  1217.0 560.0 22
  1219.9 525.0 20
  1243.8 1006 39
  1260.8 769.0 30
  1261.5 3071 119
  1262.6 4378 169
  1263.5 950.0 37
  1407.3 944.0 36
  1417.8 2468 95
  1418.8 862.0 33
  1419.4 4191 162
  1420.0 764.0 30
  1420.7 3904 151
  1422.6 5084 196
  1423.4 11610 449
  1424.5 22240 859
  1425.3 12980 501
  1426.0 5567 215
  1426.5 1579 61
  1626.5 919.0 36
  1628.2 1133 44
  1782.2 543.0 21
  1786.1 1403 54
  1787.0 5310 205
  1787.8 13270 513
  1788.6 1724 67
  1789.2 25860 999
  1789.7 1106 43
  1790.3 15070 582
  1791.0 8533 330
//