MassBank Record: FU000231

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GalGlcNAc2Man2GlcNAcManGlcNAc2-II; LC-ESI-QQ; MS2; CE:35V; Amide

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

ACCESSION: 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$EXACT_MASS: 1681.61871999999993931851349771022796630859375
CH$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$LINK: INCHIKEY KQQGGCZHLHGDHS-ZZBLBEGESA-N
CH$LINK: KEGG G00660

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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 29.178 min
AC$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$SPLASH: splash10-014i-1126971231-a4cfb3357a6957cb1aad
PK$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
//