MassBank Record: FU000226

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GalGlcNAc2Man2GlcNAcManGlcNAc2-I; LC-ESI-QQ; MS2; CE:25V; Amide

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

ACCESSION: FU000226
RECORD_TITLE: GalGlcNAc2Man2GlcNAcManGlcNAc2-I; LC-ESI-QQ; MS2; CE:25V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 28.782 min
AC$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$SPLASH: splash10-00lr-0011400090-94a119ee3c6d0d3ab404
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  365.7 45570 195
  366.4 6856 29
  371.1 10880 46
  568.9 9694 41
  573.3 8209 35
  574.2 14420 62
  575.0 4989 21
  689.9 4880 21
  731.2 7206 31
  760.7 4766 20
  892.1 7379 32
  893.4 5865 25
  938.8 6198 26
  939.6 5421 23
  1095.3 7257 31
  1096.1 15610 67
  1097.4 6177 26
  1099.9 6611 28
  1101.0 24400 104
  1102.2 17410 74
  1261.3 7901 34
  1262.2 25460 109
  1263.1 39980 171
  1263.9 22710 97
  1264.7 14810 63
  1303.9 11480 49
  1304.9 8746 37
  1459.8 5953 25
  1460.6 18200 78
  1461.3 7251 31
  1462.0 22020 94
  1463.0 8922 38
  1464.0 29170 125
  1464.6 9448 40
  1465.3 90150 385
  1466.1 60580 259
  1466.9 76030 325
  1467.7 40210 172
  1468.4 8959 38
  1626.5 9958 43
  1627.3 7797 33
  1628.6 13080 56
  1828.7 9061 39
  1829.4 111300 475
  1830.3 175900 751
  1831.4 233900 999
  1832.3 124300 531
  1833.1 38400 164
  1833.8 5471 23
//