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MassBank Record: MSBNK-Fukuyama_Univ-FU000215

Man5GlcNAc2-I; 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-FU000215
RECORD_TITLE: Man5GlcNAc2-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; egg albumin, ribonuclease B

CH$NAME: Man5GlcNAc2-I
CH$NAME: Man-alpha-1-6(Man-alpha-1-3)Man-alpha-1-6(Man-alpha-1-3)Man-beta-1-4GlcNAc-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
CH$FORMULA: C46H78N2O36
CH$EXACT_MASS: 1234.43343
CH$SMILES: O(C6COC(C7O)OC(CO)C(C(O)7)O)C(C(O)C(C6O)OC(O5)C(O)C(C(O)C5CO)O)OCC(O1)C(O)C(OC(O4)C(O)C(O)C(O)C(CO)4)C(O)C1OC(C3O)C(OC(C(NC(C)=O)3)OC(C(O)2)C(OC(O)C(NC(C)=O)2)CO)CO
CH$IUPAC: InChI=1S/C46H78N2O36/c1-10(54)47-19-26(61)36(15(6-52)74-40(19)71)81-41-20(48-11(2)55)27(62)37(16(7-53)78-41)82-46-35(70)39(84-45-33(68)30(65)23(58)14(5-51)77-45)25(60)18(80-46)9-73-43-34(69)38(83-44-32(67)29(64)22(57)13(4-50)76-44)24(59)17(79-43)8-72-42-31(66)28(63)21(56)12(3-49)75-42/h12-46,49-53,56-71H,3-9H2,1-2H3,(H,47,54)(H,48,55)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38+,39+,40-,41+,42+,43+,44-,45-,46+/m1/s1
CH$LINK: CHEMSPIDER 24606139
CH$LINK: KEGG G00315
CH$LINK: INCHIKEY XWWHPWNSSSAMOV-AQOPNEMVSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 V
AC$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$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 25.476 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C55H89N3O37
MS$FOCUSED_ION: DERIVATIVE_MASS 1383.51749
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1383.80
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01x0-6049021030-fccd867c6dbb94f0a05c
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  324.5 5688 57
  325.2 2777 28
  365.0 2437 25
  365.6 23060 233
  366.3 9333 94
  370.1 10890 110
  370.8 42960 434
  371.5 4380 44
  486.7 3192 32
  527.0 9818 99
  527.7 30650 309
  528.3 7143 72
  572.9 4447 45
  573.6 20550 207
  574.3 7851 79
  688.8 10940 110
  689.9 23020 232
  691.0 2250 23
  735.1 3791 38
  736.1 7456 75
  850.3 4997 50
  850.9 29260 295
  851.8 51670 522
  852.6 5202 53
  896.2 7074 71
  897.0 10890 110
  897.9 19660 198
  898.8 2343 24
  1011.9 6474 65
  1012.5 41790 422
  1013.6 98950 999
  1014.3 31490 318
  1015.0 5994 61
  1058.2 4223 43
  1059.0 16390 165
  1060.0 20980 212
  1060.9 4200 42
  1220.1 21080 213
  1220.9 62200 628
  1222.0 46760 472
  1222.9 9555 96
  1381.5 6182 62
  1382.1 44720 451
  1383.1 70250 709
  1384.0 65340 660
  1384.8 8923 90
//

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