ACCESSION: MSBNK-Fukuyama_Univ-FU000230
RECORD_TITLE: GalGlcNAc2Man2GlcNAcManGlcNAc2-II; 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: 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 29.094 min
AC$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: splash10-0159-1234931070-5acc2f5270d73206591d
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
326.1 1451 27
365.2 5369 98
366.1 43390 794
366.8 1157 21
367.6 1817 33
370.2 9031 165
371.1 8688 159
385.4 1949 36
528.1 4946 90
568.2 9379 172
569.0 7240 132
569.7 2641 48
573.2 9022 165
574.0 19190 351
574.7 2086 38
575.3 3722 68
659.0 1212 22
690.1 1703 31
693.6 1334 24
730.6 1130 21
731.2 7369 135
732.6 5463 100
735.7 1922 35
891.8 2079 38
892.5 4911 90
893.5 2136 39
897.4 2632 48
898.4 1981 36
934.0 1587 29
936.1 1709 31
937.7 1791 33
938.6 1398 26
939.2 4569 84
940.3 1377 25
1055.5 1414 26
1059.2 1507 28
1060.6 1548 28
1094.3 6382 117
1095.9 6530 119
1097.2 12650 231
1097.8 1343 25
1099.2 2449 45
1100.8 20330 372
1102.1 19500 357
1102.9 5637 103
1217.3 1720 31
1257.2 1422 26
1258.1 3586 66
1259.3 1515 28
1261.2 4223 77
1262.2 8016 147
1263.0 30400 556
1263.9 14120 258
1264.7 8376 153
1304.0 2471 45
1305.0 2405 44
1305.8 2295 42
1423.5 1400 26
1459.7 5553 102
1461.0 8328 152
1462.0 3519 64
1462.7 1328 24
1463.7 3365 62
1464.5 24860 455
1465.2 34410 630
1466.0 43780 801
1467.1 34720 635
1468.3 5065 93
1627.3 1913 35
1628.1 4195 77
1629.0 5586 102
1629.8 2605 48
1667.8 1998 37
1826.7 1153 21
1828.3 1325 24
1828.9 4629 85
1829.6 13910 255
1830.4 32160 588
1831.4 54600 999
1832.4 13530 248
1833.2 2252 41
//