MassBank Record: FU000230

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

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

ACCESSION: 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$EXACT_MASS: 1681.61871999999993931851349771022796630859375
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 29.094 min
AC$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$SPLASH: splash10-0159-1234931070-5acc2f5270d73206591d
PK$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
//