MassBank Record: FU000188

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GalGlcNAc2Man3GlcNAc2-II; LC-ESI-QQ; MS2; CE:30V; Amide

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

ACCESSION: FU000188
RECORD_TITLE: GalGlcNAc2Man3GlcNAc2-II; 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$NAME: GalGlcNAc2Man3GlcNAc2-II
CH$NAME: GlcNAc-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: C56H94N4O41
CH$EXACT_MASS: 1478.5393500000000130967237055301666259765625
CH$SMILES: C(OC(C2OCC(O3)C(O)C(OC(C6OC(C(NC(C)=O)8)OC(C(C8O)OC(C7O)OC(C(O)C(O)7)CO)CO)OC(C(C(O)6)O)CO)C(C3OC(C5O)C(CO)OC(C(NC(C)=O)5)OC(C4O)C(CO)OC(C4NC(C)=O)O)O)C(O)C(C(CO)O2)O)(C(NC(C)=O)1)OC(C(C(O)1)O)CO
CH$IUPAC: InChI=1S/C56H94N4O41/c1-13(68)57-25-35(78)43(21(9-65)88-49(25)86)96-51-27(59-15(3)70)36(79)45(23(11-67)93-51)98-54-42(85)46(33(76)24(95-54)12-87-55-47(39(82)31(74)19(7-63)91-55)100-50-26(58-14(2)69)34(77)29(72)17(5-61)89-50)99-56-48(40(83)32(75)20(8-64)92-56)101-52-28(60-16(4)71)37(80)44(22(10-66)94-52)97-53-41(84)38(81)30(73)18(6-62)90-53/h17-56,61-67,72-86H,5-12H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48+,49-,50+,51+,52+,53+,54+,55+,56-/m1/s1
CH$LINK: CHEMSPIDER 24606130
CH$LINK: INCHIKEY RFWGNJVPRPZQPR-YYFHGVSXSA-N
CH$LINK: KEGG G00487

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$CHROMATOGRAPHY: RETENTION_TIME 27.023 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C65H105N5O42
MS$FOCUSED_ION: DERIVATIVE_MASS 1627.62341
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1629.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-2062419020-ce14f0be9d5843fd72a6
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  364.7 526.0 30
  365.2 4071 234
  366.0 7546 433
  367.0 1549 89
  370.9 1626 93
  372.0 905.0 52
  511.0 788.0 45
  527.7 2285 131
  546.2 687.0 39
  573.6 3288 189
  574.9 821.0 47
  689.2 1707 98
  689.9 525.0 30
  729.8 2109 121
  730.8 560.0 32
  735.5 982.0 56
  736.7 885.0 51
  891.3 1052 60
  893.1 3057 176
  896.7 3472 199
  897.3 989.0 57
  898.0 7598 436
  899.0 1903 109
  1053.2 2876 165
  1054.3 569.0 33
  1055.3 1811 104
  1058.3 1418 81
  1059.0 3321 191
  1059.7 1935 111
  1060.5 4197 241
  1094.5 578.0 33
  1098.9 720.0 41
  1100.7 2628 151
  1101.4 843.0 48
  1102.2 959.0 55
  1221.0 611.0 35
  1222.3 923.0 53
  1255.9 1033 59
  1256.7 1163 67
  1257.4 4594 264
  1258.3 3050 175
  1259.1 771.0 44
  1261.0 4423 254
  1262.0 6121 351
  1262.9 12770 733
  1263.6 2060 118
  1264.3 6042 347
  1264.8 632.0 36
  1397.4 880.0 51
  1422.4 1949 112
  1423.6 9123 524
  1424.6 7253 416
  1425.5 6957 399
  1426.3 2164 124
  1464.6 782.0 45
  1466.7 549.0 32
  1624.9 692.0 40
  1625.6 1086 62
  1626.2 11090 637
  1627.0 17400 999
  1628.1 16400 942
  1629.4 8210 471
//