ACCESSION: MSBNK-Fukuyama_Univ-FU000231
RECORD_TITLE: GalGlcNAc2Man2GlcNAcManGlcNAc2-II; LC-ESI-QQ; MS2; CE:35V; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 898 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 29.178 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B 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: splash10-014i-1126971231-a4cfb3357a6957cb1aad
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
326.1 1372 41
327.4 1421 42
364.5 1042 31
365.3 10060 299
366.1 29500 878
366.8 4217 126
370.3 4851 144
371.0 7228 215
383.0 2063 61
488.3 2158 64
497.0 1344 40
527.9 8481 252
529.1 1550 46
530.1 1672 50
545.6 3585 107
568.2 2399 71
568.9 11210 334
570.3 5258 157
572.7 1464 44
573.3 13470 401
574.2 19240 573
575.2 6626 197
576.0 2386 71
672.0 1970 59
711.5 3379 101
729.8 1511 45
730.7 13130 391
731.7 1304 39
732.4 2053 61
735.4 1874 56
736.2 2716 81
737.4 2395 71
891.9 1865 56
892.9 3440 102
897.4 4792 143
899.3 9229 275
934.3 3155 94
935.2 3768 112
938.3 1570 47
939.3 8783 261
1055.5 2696 80
1059.2 1971 59
1060.6 1012 30
1094.8 6550 195
1096.1 5646 168
1096.8 3782 113
1100.1 2203 66
1100.7 3031 90
1101.5 8510 253
1102.4 2978 89
1103.6 1055 31
1256.3 1118 33
1257.1 2162 64
1260.6 1570 47
1261.6 7089 211
1263.1 4974 148
1264.3 12640 376
1265.3 2387 71
1301.8 1264 38
1304.0 2899 86
1304.9 2837 84
1458.8 1487 44
1459.6 2926 87
1460.9 5461 163
1461.8 9145 272
1462.3 1739 52
1464.0 4230 126
1465.1 12280 366
1466.0 33560 999
1466.6 3547 106
1467.2 19140 570
1467.8 2298 68
1625.1 1431 43
1627.0 2518 75
1628.4 2220 66
1629.3 3650 109
1829.4 4849 144
1830.5 2038 61
1831.2 6663 198
1832.3 4507 134
1833.0 1333 40
//