MassBank Record: FU000227

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GalGlcNAc2Man2GlcNAcManGlcNAc2-I; LC-ESI-QQ; MS2; CE:30V; Amide

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

ACCESSION: FU000227
RECORD_TITLE: GalGlcNAc2Man2GlcNAcManGlcNAc2-I; 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$NAME: GalGlcNAc2Man2GlcNAcManGlcNAc2-I
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 898 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 28.740 min
AC$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$SPLASH: splash10-0159-1123920060-2310b6e706572dd629a9
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  324.6 3103 26
  365.0 15200 125
  365.7 55470 456
  366.5 14430 119
  367.3 8883 73
  370.4 14830 122
  371.1 6363 52
  371.9 8641 71
  383.3 3816 31
  527.1 3384 28
  528.0 12640 104
  529.2 3388 28
  568.2 9798 81
  569.2 17310 142
  570.1 3139 26
  573.0 22690 187
  574.0 42990 353
  575.1 9502 78
  575.9 2539 21
  689.5 4423 36
  729.7 4833 40
  730.5 10500 86
  731.2 16030 132
  732.4 3619 30
  735.8 8913 73
  737.0 3225 27
  892.0 3993 33
  892.9 13560 111
  893.8 5744 47
  894.8 2609 21
  896.8 4078 34
  898.4 3690 30
  933.1 4143 34
  934.2 6368 52
  938.2 9826 81
  939.2 13070 107
  940.0 7540 62
  1055.8 4097 34
  1059.5 2845 23
  1060.2 6316 52
  1061.1 3801 31
  1094.3 3205 26
  1095.3 11130 92
  1096.0 18250 150
  1096.9 9250 76
  1097.7 4930 41
  1099.5 7221 59
  1100.3 14620 120
  1101.2 37920 312
  1101.8 2820 23
  1102.5 17540 144
  1257.2 3247 27
  1258.1 2558 21
  1258.6 4365 36
  1260.9 4048 33
  1261.7 26270 216
  1262.9 42010 345
  1263.7 39260 323
  1264.5 11320 93
  1265.5 4995 41
  1302.5 4059 33
  1303.6 5530 45
  1304.4 6909 57
  1459.1 7500 62
  1459.9 7440 61
  1460.7 17330 142
  1461.5 14500 119
  1462.3 7359 61
  1463.5 22780 187
  1464.6 49910 410
  1465.5 83510 687
  1466.3 121500 999
  1467.1 63800 525
  1468.0 28460 234
  1468.8 5500 45
  1627.4 7032 58
  1628.3 14600 120
  1629.3 5833 48
  1828.4 6304 52
  1829.3 56060 461
  1830.1 30460 250
  1830.8 56750 467
  1831.7 106900 879
  1832.6 30400 250
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