MassBank Record: FU000230



 GalGlcNAc2Man2GlcNAcManGlcNAc2-II; LC-ESI-QQ; MS2; CE:30V; Amide 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FU000230
RECORD_TITLE: GalGlcNAc2Man2GlcNAcManGlcNAc2-II; LC-ESI-QQ; MS2; CE:30V; Amide
DATE: 2016.01.19 (2009.08.28, 2011.05.06)
AUTHORS: Matsuura FFaculty of Life Science and Biotechnology, Fukuyama University, Ohta MFaculty of Life Science and Biotechnology, Fukuyama University, Kittaka MFaculty of Life Science and Biotechnology, Fukuyama University, Faculty of Life Science and Biotechnology, Fukuyama University
LICENSE: CC BY-SA
PUBLICATION: Matsuura, F., Ohta, M., Murakami, K., and Matsui, Y. (1993) Structures of asparagine linked oligosaccharides of immunoglobulins (IgY) isolated from egg-yolk of Japanese quail. Glycoconjugate. J. 10, 202-213. [PMID: 8257848]
COMMENT: [Chemical] Source; quail IgY

CH$NAME: GalGlcNAc2Man2GlcNAcManGlcNAc2-II CH$NAME: GlcNAc-beta-1-2Man-alpha-1-6(GlcNAc-beta-1-4)(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: C64H107N5O46 CH$EXACT_MASS: 1681.61872 CH$SMILES: C(C9O)(C(NC(C)=O)C(OC9CO)OC(C8O)C(OC(C8O)CO)OCC(C(OC(O7)C(C(O)C(O)C7CO)NC(C)=O)3)OC(C(C3OC(C(OC(C6NC(C)=O)OC(C(C6O)OC(C5O)OC(CO)C(C5O)O)CO)4)OC(C(O)C(O)4)CO)O)OC(C(O)1)C(OC(OC(C2O)C(OC(C2NC(C)=O)O)CO)C1NC(C)=O)CO)O CH$IUPAC: InChI=1S/C64H107N5O46/c1-15(78)65-29-41(90)49(25(11-75)100-56(29)98)109-59-32(68-18(4)81)42(91)51(27(13-77)106-59)111-62-48(97)53(113-64-55(46(95)38(87)24(10-74)105-64)115-60-33(69-19(5)82)43(92)50(26(12-76)107-60)110-61-47(96)44(93)36(85)22(8-72)103-61)52(112-57-30(66-16(2)79)39(88)34(83)20(6-70)101-57)28(108-62)14-99-63-54(45(94)37(86)23(9-73)104-63)114-58-31(67-17(3)80)40(89)35(84)21(7-71)102-58/h20-64,70-77,83-98H,6-14H2,1-5H3,(H,65,78)(H,66,79)(H,67,80)(H,68,81)(H,69,82)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49-,50-,51-,52-,53-,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64-/m1/s1 CH$LINK: CHEMSPIDER 24606144 CH$LINK: KEGG G00660 CH$LINK: INCHIKEY KQQGGCZHLHGDHS-ZZBLBEGESA-N
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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 898 L/Hr AC$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$CHROMATOGRAPHY: RETENTION_TIME 29.094 min AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: DERIVATIVE_FORM C73H118N6O47 MS$FOCUSED_ION: DERIVATIVE_MASS 1830.70279 MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester) MS$FOCUSED_ION: PRECURSOR_M/Z 1833.00 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0159-1234931070-5acc2f5270d73206591d PK$NUM_PEAK: 81 PK$PEAK: m/z int. rel.int. 326.1 1.451e3 27 365.2 5.369e3 98 366.1 4.339e4 794 366.8 1.157e3 21 367.6 1.817e3 33 370.2 9.031e3 165 371.1 8.688e3 159 385.4 1.949e3 36 528.1 4.946e3 90 568.2 9.379e3 172 569.0 7.240e3 132 569.7 2.641e3 48 573.2 9.022e3 165 574.0 1.919e4 351 574.7 2.086e3 38 575.3 3.722e3 68 659.0 1.212e3 22 690.1 1.703e3 31 693.6 1.334e3 24 730.6 1.130e3 21 731.2 7.369e3 135 732.6 5.463e3 100 735.7 1.922e3 35 891.8 2.079e3 38 892.5 4.911e3 90 893.5 2.136e3 39 897.4 2.632e3 48 898.4 1.981e3 36 934.0 1.587e3 29 936.1 1.709e3 31 937.7 1.791e3 33 938.6 1.398e3 26 939.2 4.569e3 84 940.3 1.377e3 25 1055.5 1.414e3 26 1059.2 1.507e3 28 1060.6 1.548e3 28 1094.3 6.382e3 117 1095.9 6.530e3 119 1097.2 1.265e4 231 1097.8 1.343e3 25 1099.2 2.449e3 45 1100.8 2.033e4 372 1102.1 1.950e4 357 1102.9 5.637e3 103 1217.3 1.720e3 31 1257.2 1.422e3 26 1258.1 3.586e3 66 1259.3 1.515e3 28 1261.2 4.223e3 77 1262.2 8.016e3 147 1263.0 3.040e4 556 1263.9 1.412e4 258 1264.7 8.376e3 153 1304.0 2.471e3 45 1305.0 2.405e3 44 1305.8 2.295e3 42 1423.5 1.400e3 26 1459.7 5.553e3 102 1461.0 8.328e3 152 1462.0 3.519e3 64 1462.7 1.328e3 24 1463.7 3.365e3 62 1464.5 2.486e4 455 1465.2 3.441e4 630 1466.0 4.378e4 801 1467.1 3.472e4 635 1468.3 5.065e3 93 1627.3 1.913e3 35 1628.1 4.195e3 77 1629.0 5.586e3 102 1629.8 2.605e3 48 1667.8 1.998e3 37 1826.7 1.153e3 21 1828.3 1.325e3 24 1828.9 4.629e3 85 1829.6 1.391e4 255 1830.4 3.216e4 588 1831.4 5.460e4 999 1832.4 1.353e4 248 1833.2 2.252e3 41 //