MassBank Record: FU000206

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Gal2GlcNAc2Man3GlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:30V; Amide

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

ACCESSION: FU000206
RECORD_TITLE: Gal2GlcNAc2Man3GlcNAcFucGlcNAc; 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

CH$NAME: Gal2GlcNAc2Man3GlcNAcFucGlcNAc
CH$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-1-4(Fuc-alpha-1-6)GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C68H114N4O50
CH$EXACT_MASS: 1786.65007999999988896888680756092071533203125
CH$SMILES: OCC(C(O)1)OC(OCC(O4)C(O)C(OC(C8OC(O9)C(NC(C)=O)C(C(OC(O%10)C(O)C(O)C(O)C(CO)%10)C9CO)O)OC(C(C8O)O)CO)C(C4OC(C(CO)5)C(O)C(NC(C)=O)C(OC(C6COC(O7)C(C(C(C(C)7)O)O)O)C(C(C(O6)O)NC(C)=O)O)O5)O)C(OC(O3)C(NC(C)=O)C(O)C(C(CO)3)OC(C2O)OC(C(C2O)O)CO)C1O
CH$IUPAC: InChI=1S/C68H114N4O50/c1-15-33(84)43(94)48(99)63(106-15)104-14-28-55(39(90)29(59(103)107-28)69-16(2)80)116-60-30(70-17(3)81)40(91)54(26(12-79)112-60)119-66-51(102)56(120-68-58(47(98)37(88)23(9-76)111-68)122-62-32(72-19(5)83)42(93)53(25(11-78)114-62)118-65-50(101)45(96)35(86)21(7-74)109-65)38(89)27(115-66)13-105-67-57(46(97)36(87)22(8-75)110-67)121-61-31(71-18(4)82)41(92)52(24(10-77)113-61)117-64-49(100)44(95)34(85)20(6-73)108-64/h15,20-68,73-79,84-103H,6-14H2,1-5H3,(H,69,80)(H,70,81)(H,71,82)(H,72,83)/t15-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-,49+,50+,51-,52+,53+,54+,55+,56-,57-,58-,59+,60-,61-,62-,63+,64-,65-,66-,67-,68+/m0/s1
CH$LINK: CHEMSPIDER 24606136
CH$LINK: INCHIKEY WWOGFSBVRNWZBV-KVMLNOKXSA-N
CH$LINK: KEGG G00260

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0V
AC$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$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 34.873 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.08 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C77H125N5O51
MS$FOCUSED_ION: DERIVATIVE_MASS 1935.73414
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1936.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0000140009-2e2d167d72931dad8a34
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  333.4 1177 29
  365.1 2942 72
  366.1 7340 179
  368.5 583.0 14
  527.4 1207 29
  573.9 479.0 12
  674.1 1475 36
  719.0 563.0 14
  851.6 1123 27
  876.5 436.0 11
  891.2 709.0 17
  893.6 614.0 15
  896.1 415.0 10
  898.2 626.0 15
  1002.6 471.0 11
  1043.8 1124 27
  1053.4 474.0 12
  1054.2 1511 37
  1055.2 2319 56
  1058.9 1278 31
  1072.3 662.0 16
  1200.3 533.0 13
  1201.3 441.0 11
  1203.9 813.0 20
  1204.9 3163 77
  1205.5 467.0 11
  1206.1 1359 33
  1206.8 535.0 13
  1257.9 832.0 20
  1262.7 674.0 16
  1406.6 550.0 13
  1407.7 1783 43
  1408.8 3231 79
  1409.9 1521 37
  1410.7 448.0 11
  1417.8 1024 25
  1418.9 1379 34
  1419.7 2893 70
  1420.7 3770 92
  1421.4 548.0 13
  1422.4 888.0 22
  1423.9 554.0 13
  1424.6 1481 36
  1425.4 1074 26
  1426.2 664.0 16
  1524.4 581.0 14
  1565.1 782.0 19
  1565.9 870.0 21
  1568.1 705.0 17
  1568.7 5005 122
  1569.3 1170 28
  1569.9 18440 449
  1570.9 21000 511
  1571.5 1613 39
  1572.0 11600 282
  1572.7 1604 39
  1573.4 620.0 15
  1574.3 614.0 15
  1612.6 518.0 13
  1699.3 666.0 16
  1733.4 584.0 14
  1772.5 442.0 11
  1773.4 662.0 16
  1775.5 489.0 12
  1786.9 806.0 20
  1788.5 446.0 11
  1916.3 496.0 12
  1922.5 411.0 10
  1932.7 1629 40
  1933.4 9944 242
  1934.2 23080 562
  1935.0 31480 766
  1935.6 931.0 23
  1936.1 41030 999
  1936.7 2496 61
  1937.2 18150 442
  1937.8 2441 59
  1938.6 4813 117
//