MassBank Record: FU000207

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Gal2GlcNAc2Man3GlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:40V; Amide

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

ACCESSION: FU000207
RECORD_TITLE: Gal2GlcNAc2Man3GlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:40V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 34.882 min
AC$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$SPLASH: splash10-01b9-3024391112-8e32848f0af50abafdb3
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  365.1 5726 247
  365.8 23150 999
  366.6 903.0 39
  370.9 749.0 32
  372.3 828.0 36
  511.9 1076 46
  517.0 1217 53
  526.9 1103 48
  527.8 4533 196
  532.4 1065 46
  573.4 2357 102
  574.1 988.0 43
  673.6 1009 44
  688.4 899.0 39
  689.6 2974 128
  690.5 1258 54
  693.8 807.0 35
  707.7 826.0 36
  719.4 743.0 32
  720.1 985.0 43
  734.6 2092 90
  735.5 1194 52
  881.2 827.0 36
  882.9 1183 51
  891.5 947.0 41
  892.2 1492 64
  892.9 2040 88
  896.6 919.0 40
  897.9 1273 55
  998.5 1022 44
  1014.4 1148 50
  1038.4 1832 79
  1042.8 3306 143
  1043.9 3560 154
  1044.9 2214 96
  1052.6 1133 49
  1053.5 1771 76
  1054.4 3131 135
  1055.4 3002 130
  1058.8 870.0 38
  1059.9 1783 77
  1204.6 3547 153
  1205.7 6910 298
  1206.4 2099 91
  1207.3 1932 83
  1367.8 1216 52
  1407.7 1664 72
  1408.6 3524 152
  1410.1 1746 75
  1417.9 792.0 34
  1418.5 1643 71
  1419.3 3443 149
  1420.6 3049 132
  1421.3 1295 56
  1422.6 702.0 30
  1424.1 1969 85
  1425.0 3425 148
  1426.1 751.0 32
  1568.4 4256 184
  1569.0 1144 49
  1569.7 13010 561
  1570.5 10290 444
  1571.3 12890 556
  1572.3 3698 160
  1573.0 911.0 39
  1591.2 993.0 43
  1772.4 1136 49
  1788.7 1009 44
  1933.3 1275 55
  1933.9 3314 143
  1934.9 4771 206
  1935.8 1665 72
  1936.6 3819 165
  1937.4 758.0 33
//