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MassBank Record: MSBNK-Fukuyama_Univ-FU000181

GlcNAc2Man3GlcNAc2; LC-ESI-QQ; MS2; CE:25V; Amide

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

ACCESSION: MSBNK-Fukuyama_Univ-FU000181
RECORD_TITLE: GlcNAc2Man3GlcNAc2; LC-ESI-QQ; MS2; CE:25V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.673 min
AC$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$SPLASH: splash10-03xr-1050900000-fbad19fd60450a416fd8
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  365.3 3517 24
  370.8 4786 33
  528.0 4665 32
  573.6 8711 60
  689.1 6501 44
  690.2 3492 24
  730.2 3505 24
  735.2 3044 21
  891.9 9023 62
  892.7 5636 39
  893.8 4883 33
  897.0 4790 33
  897.9 7650 52
  1058.9 5205 36
  1059.9 14640 100
  1060.6 5100 35
  1094.2 4472 31
  1094.9 5016 34
  1095.8 18190 124
  1096.7 10400 71
  1099.8 3388 23
  1100.4 6971 48
  1101.3 5792 40
  1260.9 15290 105
  1261.9 64690 442
  1262.8 76490 523
  1263.6 45020 308
  1264.4 11400 78
  1463.2 8474 58
  1463.8 35680 244
  1464.7 82250 562
  1465.7 146100 999
  1466.6 82210 562
  1467.2 16350 112
//

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