MassBank Record: FU000200

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GalGlcNAc2Man3GlcNAcFucGlcNAc-I; LC-ESI-QQ; MS2; CE:30V; Amide

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

ACCESSION: FU000200
RECORD_TITLE: GalGlcNAc2Man3GlcNAcFucGlcNAc-I; LC-ESI-QQ; MS2; CE:30V; Amide
DATE: 2016.01.19 (Created 2009.08.19, modified 2011.05.06)
AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
LICENSE: CC BY-SA
COMMENT: [Chemical] Source; human IgG

CH$NAME: GalGlcNAc2Man3GlcNAcFucGlcNAc-I
CH$NAME: Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-6(GlcNAc-beta-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4(Fuc-alpha-1-6)GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C62H104N4O45
CH$EXACT_MASS: 1624.59726000000000567524693906307220458984375
CH$SMILES: C(C(C(OC(O9)C(O)C(C(O)C(CO)9)O)1)OC(OC(C(OCC(C6O)OC(C(C6OC(C7OC(C(NC(C)=O)8)OC(CO)C(C(O)8)O)OC(CO)C(C(O)7)O)O)OC(C5CO)C(O)C(NC(C)=O)C(O5)OC(C(COC(C(O)4)OC(C(O)C4O)C)3)C(O)C(C(O3)O)NC(C)=O)2)C(C(C(CO)O2)O)O)C(NC(C)=O)C1O)O
CH$IUPAC: InChI=1S/C62H104N4O45/c1-14-31(77)41(87)45(91)58(97-14)95-13-26-50(38(84)27(54(94)98-26)63-15(2)73)106-56-29(65-17(4)75)39(85)49(24(11-72)103-56)108-60-47(93)51(109-62-53(44(90)35(81)22(9-70)102-62)111-55-28(64-16(3)74)37(83)32(78)19(6-67)99-55)36(82)25(105-60)12-96-61-52(43(89)34(80)21(8-69)101-61)110-57-30(66-18(5)76)40(86)48(23(10-71)104-57)107-59-46(92)42(88)33(79)20(7-68)100-59/h14,19-62,67-72,77-94H,6-13H2,1-5H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47-,48+,49+,50+,51-,52-,53-,54+,55-,56-,57-,58+,59-,60-,61-,62+/m0/s1
CH$LINK: CHEMSPIDER 24606134
CH$LINK: INCHIKEY ATBRMGSBZUFAPJ-UNNYNMINSA-N
CH$LINK: KEGG G00400

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 29.368 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.08 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C71H115N5O46
MS$FOCUSED_ION: DERIVATIVE_MASS 1773.68132
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1774.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05fr-0020400900-e81b3e445c7efcb625c2
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  365.5 19610 245
  366.3 8280 103
  366.9 834.0 10
  370.6 1695 21
  491.3 867.0 11
  516.3 6165 77
  517.8 1330 17
  526.9 855.0 11
  527.6 2131 27
  529.3 1216 15
  573.6 1255 16
  574.3 940.0 12
  576.1 1070 13
  688.2 822.0 10
  688.7 1278 16
  689.6 1822 23
  708.0 1279 16
  719.9 891.0 11
  720.6 901.0 11
  729.5 1082 13
  736.3 1249 16
  737.3 968.0 12
  881.1 1154 14
  891.6 5606 70
  892.8 8214 102
  893.5 3220 40
  894.7 1232 15
  896.9 1448 18
  897.7 3360 42
  911.4 1456 18
  1038.0 1017 13
  1039.0 1003 13
  1043.8 1699 21
  1044.9 1371 17
  1055.0 2349 29
  1059.8 1683 21
  1072.0 1279 16
  1072.8 986.0 12
  1073.7 2346 29
  1099.7 1471 18
  1100.5 1807 23
  1203.7 1223 15
  1204.5 2475 31
  1205.3 2432 30
  1206.0 4432 55
  1245.1 1656 21
  1245.9 983.0 12
  1246.8 2110 26
  1247.8 2630 33
  1255.8 5366 67
  1256.8 10790 135
  1257.8 14330 179
  1258.6 8032 100
  1259.1 1764 22
  1259.9 1282 16
  1261.0 1286 16
  1262.2 2923 36
  1263.1 3505 44
  1368.0 979.0 12
  1404.4 1837 23
  1406.2 1552 19
  1406.8 15360 192
  1407.8 49980 624
  1408.5 7600 95
  1409.1 50260 627
  1410.0 19740 246
  1410.7 7630 95
  1422.8 1035 13
  1569.5 3745 47
  1570.6 5428 68
  1571.6 4448 55
  1572.6 2285 29
  1611.7 1662 21
  1612.8 2229 28
  1627.9 1427 18
  1629.1 979.0 12
  1756.0 895.0 11
  1770.7 4242 53
  1771.3 17810 222
  1772.3 37180 464
  1773.1 74350 928
  1774.1 80080 999
  1775.0 43990 549
  1775.8 12760 159
  1776.5 6149 77
//