MassBank Record: FU000236

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GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-I; LC-ESI-QQ; MS2; CE:30V; Amide

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

ACCESSION: FU000236
RECORD_TITLE: GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-I; LC-ESI-QQ; MS2; CE:30V; Amide
DATE: 2016.01.19 (Created 2009.08.28, modified 2011.05.06)
AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
LICENSE: CC BY-SA
PUBLICATION: Ohta, M., Hamako, J., Yamamoto, S., Hatta, H., Kim, M., Yamamoto, T., Oka, S., Mizuochi, T., and Matsuura, F. (1991) Structures of asparagine-linked oligosaccharides from hen egg-yolk antibody (IgY). Occurrence of unusual glucosylated oligo-mannose type oligosaccharides in a mature glycoprotein. Glycoconjugate. J. 8, 400-413. [PMID: 1841682]
COMMENT: [Chemical] Source; hen IgY

CH$NAME: GalGlcNAc2Man2GlcNAcManGlcNAcFucGlcNAc-I
CH$NAME: Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-6(GlcNAc-beta-1-4)(GlcNAc-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: C70H117N5O50
CH$EXACT_MASS: 1827.676629999999931897036731243133544921875
CH$SMILES: C(C8O)(OC(O%10)C(NC(C)=O)C(C(C(CO)%10)OC(O9)C(O)C(C(O)C9CO)O)O)C(OC(C(O)8)CO)OCC(C(OC(O7)C(C(C(C(CO)7)O)O)NC(C)=O)1)OC(OC(C4CO)C(C(C(OC(C(O)5)C(COC(O6)C(O)C(C(O)C6C)O)OC(O)C(NC(C)=O)5)O4)NC(C)=O)O)C(C1OC(C2OC(C(NC(C)=O)3)OC(CO)C(C3O)O)OC(C(O)C2O)CO)O
CH$IUPAC: InChI=1S/C70H117N5O50/c1-16-36(88)47(99)51(103)66(109-16)107-14-29-56(44(96)31(61(106)110-29)71-17(2)83)119-64-34(74-20(5)86)45(97)55(28(13-82)116-64)121-68-53(105)58(123-70-60(50(102)41(93)26(11-80)115-70)125-63-33(73-19(4)85)43(95)38(90)23(8-77)112-63)57(122-62-32(72-18(3)84)42(94)37(89)22(7-76)111-62)30(118-68)15-108-69-59(49(101)40(92)25(10-79)114-69)124-65-35(75-21(6)87)46(98)54(27(12-81)117-65)120-67-52(104)48(100)39(91)24(9-78)113-67/h16,22-70,76-82,88-106H,7-15H2,1-6H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,87)/t16-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,52+,53-,54+,55+,56+,57+,58+,59-,60-,61+,62-,63-,64-,65-,66+,67-,68-,69-,70+/m0/s1
CH$LINK: CHEMSPIDER 24606146
CH$LINK: INCHIKEY KNMJILKSMXODBE-KKAKRDGQSA-N
CH$LINK: KEGG G00445

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 V
AC$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$MASS_SPECTROMETRY: SCANNING 40-2886 amu/sec (m/z = 20-2040)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 30.881 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C79H128N6O51
MS$FOCUSED_ION: DERIVATIVE_MASS 1976.76069
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1978.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01t9-0011306109-f5c335ccbcd94c7087ea
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  365.1 16520 220
  365.9 29530 392
  367.3 2927 39
  370.5 1660 22
  371.4 3386 45
  511.8 1675 22
  516.8 2101 28
  528.0 3254 43
  568.1 5007 67
  568.8 4273 57
  573.3 7503 100
  574.1 4465 59
  720.1 5122 68
  729.5 2340 31
  730.4 2940 39
  731.0 10450 139
  731.6 1648 22
  736.1 2018 27
  881.8 1782 24
  891.5 4287 57
  892.7 4806 64
  933.5 1956 26
  934.4 1714 23
  939.0 3435 46
  939.8 1864 25
  1043.2 1587 21
  1046.2 1911 25
  1083.9 3983 53
  1094.5 6471 86
  1095.3 2503 33
  1096.1 3525 47
  1099.4 2837 38
  1100.3 2433 32
  1101.8 2537 34
  1241.1 1950 26
  1245.7 6088 81
  1246.6 7260 96
  1247.4 5399 72
  1257.5 5712 76
  1258.3 1691 22
  1261.6 2553 34
  1262.5 1672 22
  1263.3 2683 36
  1407.0 2043 27
  1407.8 10070 134
  1408.6 10520 140
  1409.5 19410 258
  1410.2 1737 23
  1448.1 2789 37
  1450.1 1807 24
  1458.8 4676 62
  1459.3 1632 22
  1459.9 17680 235
  1460.9 8542 114
  1461.7 2897 39
  1462.4 1628 22
  1464.9 1754 23
  1466.3 3298 44
  1609.2 8253 110
  1610.0 41290 549
  1610.7 16380 218
  1611.3 59370 789
  1612.2 38270 509
  1612.9 11770 156
  1614.1 1793 24
  1771.9 2228 30
  1772.6 10820 144
  1773.7 6503 86
  1774.4 1965 26
  1896.1 2383 32
  1973.5 7432 99
  1974.2 24710 328
  1975.1 44710 594
  1976.0 75170 999
  1977.0 61700 820
  1977.8 27440 365
  1978.6 6821 91
//