MassBank Record: FU000187

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GalGlcNAc2Man3GlcNAc2-II; LC-ESI-QQ; MS2; CE:25V; Amide

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

ACCESSION: FU000187
RECORD_TITLE: GalGlcNAc2Man3GlcNAc2-II; LC-ESI-QQ; MS2; CE:25V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 26.863 min
AC$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$SPLASH: splash10-004i-1020109000-70fd5b0892bb0859d48c
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  365.0 1733 38
  366.2 1623 36
  526.4 943.0 21
  573.5 4152 91
  574.3 1000 22
  735.3 4304 95
  896.8 2814 62
  897.6 3682 81
  898.3 1415 31
  1053.4 1482 33
  1054.5 1105 24
  1058.5 1752 39
  1059.6 6038 133
  1060.8 7734 170
  1099.6 1490 33
  1100.9 1856 41
  1101.8 1820 40
  1257.3 2378 52
  1258.8 3361 74
  1261.5 6798 149
  1262.3 9743 214
  1263.1 5628 124
  1264.1 5748 126
  1422.7 1487 33
  1423.6 5312 117
  1424.6 10390 228
  1425.5 5108 112
  1465.1 1062 23
  1625.3 6660 146
  1626.1 15760 346
  1626.9 45440 999
  1627.5 10020 220
  1628.1 42000 923
  1628.6 6417 141
  1629.3 13330 293
  1630.0 927.0 20
//