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MassBank Record: MSBNK-Fukuyama_Univ-FU000182

GlcNAc2Man3GlcNAc2; LC-ESI-QQ; MS2; CE:30V; Amide

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

ACCESSION: MSBNK-Fukuyama_Univ-FU000182
RECORD_TITLE: GlcNAc2Man3GlcNAc2; 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$NAME: GlcNAc2Man3GlcNAc2
CH$NAME: GlcNAc-beta-1-2Man-alpha-1-6(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: C50H84N4O36
CH$EXACT_MASS: 1316.48653
CH$SMILES: CC(=O)NC(C(O)1)C(OC(C(OC(C(O)5)C(O)C(OC(COC(O6)C(OC(C(NC(C)=O)7)OC(CO)C(C(O)7)O)C(C(C6CO)O)O)5)OC(C4O)C(CO)OC(C4NC(C)=O)OC(C3O)C(OC(O)C3NC(C)=O)CO)2)C(C(O)C(CO)O2)O)OC(CO)C1O
CH$IUPAC: InChI=1S/C50H84N4O36/c1-12(61)51-23-34(72)39(20(9-59)79-44(23)77)86-47-26(54-15(4)64)35(73)40(21(10-60)84-47)87-48-38(76)41(88-50-43(37(75)30(68)19(8-58)83-50)90-46-25(53-14(3)63)33(71)28(66)17(6-56)81-46)31(69)22(85-48)11-78-49-42(36(74)29(67)18(7-57)82-49)89-45-24(52-13(2)62)32(70)27(65)16(5-55)80-45/h16-50,55-60,65-77H,5-11H2,1-4H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47+,48+,49+,50-/m1/s1
CH$LINK: CHEMSPIDER 24606128
CH$LINK: KEGG G00388
CH$LINK: INCHIKEY WYUKJASPBYYQRJ-VSJOFRJTSA-N

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.682 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C59H95N5O37
MS$FOCUSED_ION: DERIVATIVE_MASS 1465.57059
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1467.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-4191520130-bf5ddfbd066f2b3f5999
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  324.3 1803 22
  365.1 3510 43
  365.8 13240 161
  366.9 2573 31
  370.5 14720 179
  371.2 3201 39
  526.8 3817 46
  527.6 14250 173
  528.3 5642 68
  572.8 5738 70
  573.5 11640 141
  574.3 3889 47
  575.1 1917 23
  688.5 1706 21
  689.2 9617 117
  690.0 4823 59
  691.0 2231 27
  729.8 4653 56
  730.9 11320 137
  735.1 4270 52
  735.8 7690 93
  874.3 2345 28
  891.4 9011 109
  892.3 11900 144
  893.2 14800 180
  893.9 5679 69
  897.0 3473 42
  897.8 13630 165
  898.9 6264 76
  1058.1 4848 59
  1058.9 9530 116
  1059.7 3887 47
  1060.4 10420 126
  1061.1 3866 47
  1094.2 5324 65
  1094.8 4119 50
  1095.5 23440 284
  1096.2 6967 85
  1096.9 10890 132
  1099.3 4619 56
  1100.2 11280 137
  1101.2 12290 149
  1102.4 3300 40
  1260.8 10940 133
  1261.6 22810 277
  1262.4 82330 999
  1262.9 4206 51
  1263.4 45750 555
  1264.1 18450 224
  1264.9 2484 30
  1463.4 8799 107
  1464.1 9056 110
  1464.9 39050 474
  1465.4 5577 68
  1466.1 41920 509
  1466.9 16830 204
  1467.5 2620 32
//

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