MassBank Record: FU000228

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

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

ACCESSION: FU000228
RECORD_TITLE: GalGlcNAc2Man2GlcNAcManGlcNAc2-I; 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$NAME: GalGlcNAc2Man2GlcNAcManGlcNAc2-I
CH$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-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C64H107N5O46
CH$EXACT_MASS: 1681.61871999999993931851349771022796630859375
CH$SMILES: C(OC(C9NC(C)=O)OC(C(C9O)O)CO)(C6OC(O8)C(C(O)C(C8CO)O)OC(C7NC(C)=O)OC(C(C(O)7)O)CO)C(OC(C6O)OC(C4O)C(CO)OC(OC(C5CO)C(O)C(C(O)O5)NC(C)=O)C4NC(C)=O)COC(O1)C(OC(O3)C(C(O)C(C(CO)3)OC(C(O)2)OC(C(C2O)O)CO)NC(C)=O)C(O)C(C1CO)O
CH$IUPAC: InChI=1S/C64H107N5O46/c1-15(78)65-29-41(90)49(25(11-75)100-56(29)98)109-59-32(68-18(4)81)42(91)51(27(13-77)106-59)111-62-48(97)53(113-64-55(46(95)38(87)24(10-74)105-64)115-58-31(67-17(3)80)40(89)35(84)21(7-71)102-58)52(112-57-30(66-16(2)79)39(88)34(83)20(6-70)101-57)28(108-62)14-99-63-54(45(94)37(86)23(9-73)104-63)114-60-33(69-19(5)82)43(92)50(26(12-76)107-60)110-61-47(96)44(93)36(85)22(8-72)103-61/h20-64,70-77,83-98H,6-14H2,1-5H3,(H,65,78)(H,66,79)(H,67,80)(H,68,81)(H,69,82)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49-,50-,51-,52-,53-,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64-/m1/s1
CH$LINK: CHEMSPIDER 24606143
CH$LINK: INCHIKEY NJMHOTZUOLYJOC-ZZBLBEGESA-N
CH$LINK: KEGG G00661

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$CHROMATOGRAPHY: RETENTION_TIME 28.875 min
AC$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$SPLASH: splash10-014i-2238960240-78fd1e8a7afb72b7e9f2
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  325.0 2627 20
  365.1 39810 304
  366.0 130800 999
  367.1 21600 165
  367.7 5295 40
  370.5 28320 216
  371.2 20760 159
  372.2 5985 46
  383.8 4171 32
  527.1 3899 30
  527.7 13970 107
  528.6 6064 46
  529.4 2845 22
  545.9 3216 25
  551.0 3633 28
  567.8 5152 39
  568.6 36110 276
  569.3 15490 118
  570.5 3162 24
  573.2 34910 267
  574.0 69720 532
  574.9 22010 168
  575.8 5271 40
  576.7 2728 21
  688.7 3180 24
  689.5 5770 44
  690.7 5342 41
  730.0 11050 84
  730.9 23430 179
  732.0 18030 138
  735.4 5521 42
  736.1 19560 149
  737.1 6835 52
  892.0 7296 56
  892.8 26770 204
  893.6 10200 78
  894.6 5952 45
  897.1 3591 27
  898.1 6706 51
  899.2 4200 32
  935.0 3169 24
  938.5 13550 103
  939.4 6980 53
  940.2 7207 55
  1055.2 5144 39
  1060.6 4742 36
  1094.9 15670 120
  1096.0 24820 190
  1097.1 9999 76
  1097.8 4315 33
  1099.3 3569 27
  1100.2 19390 148
  1101.0 28340 216
  1101.6 8935 68
  1102.3 21160 162
  1103.3 2677 20
  1257.8 4404 34
  1258.9 4020 31
  1260.8 3918 30
  1261.7 13750 105
  1262.6 37600 287
  1263.7 49880 381
  1264.6 14440 110
  1304.2 5659 43
  1305.1 8425 64
  1458.5 2885 22
  1459.7 10560 81
  1460.4 8692 66
  1461.1 19920 152
  1462.0 20530 157
  1462.9 9316 71
  1463.8 6030 46
  1464.5 31650 242
  1465.4 66520 508
  1466.2 36610 280
  1466.9 60290 460
  1467.9 26020 199
  1627.7 7948 61
  1629.1 5038 38
  1828.8 7553 58
  1829.6 21940 168
  1830.7 26310 201
  1831.9 18370 140
  1832.6 9768 75
  1833.5 4766 36
//