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MassBank Record: MSBNK-Fukuyama_Univ-FU000258

Man2XylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:40V; ODS

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

ACCESSION: MSBNK-Fukuyama_Univ-FU000258
RECORD_TITLE: Man2XylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:40V; ODS
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
COMMENT: [Chemical] Source; carrot glycoprotein

CH$NAME: Man2XylManGlcNAcFucGlcNAc
CH$NAME: Man-alpha-1-6(Man-alpha-1-3)(Xyl-beta-1-2)Man-beta-1-4GlcNAc-beta-1-4(Fuc-alpha-1-3)GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C45H76N2O34
CH$EXACT_MASS: 1188.42795
CH$SMILES: OC(C7O)C(OCC7O)OC(C(OC(C6O)OC(CO)C(O)C6O)1)C(OC(C(CO)3)C(O)C(C(OC(C(OC(O5)C(O)C(C(C5C)O)O)4)C(OC(O)C4NC(C)=O)CO)O3)NC(C)=O)OC(COC(O2)C(O)C(O)C(O)C2CO)C1O
CH$IUPAC: InChI=1S/C45H76N2O34/c1-10-21(55)27(61)32(66)43(71-10)79-36-20(47-12(3)53)39(68)72-17(7-51)35(36)78-40-19(46-11(2)52)26(60)34(16(6-50)75-40)77-45-38(81-42-30(64)22(56)13(54)8-69-42)37(80-44-33(67)29(63)24(58)15(5-49)74-44)25(59)18(76-45)9-70-41-31(65)28(62)23(57)14(4-48)73-41/h10,13-45,48-51,54-68H,4-9H2,1-3H3,(H,46,52)(H,47,53)/t10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-/m0/s1
CH$LINK: CHEMSPIDER 24606153
CH$LINK: KEGG G00295
CH$LINK: INCHIKEY UDCWMKJVKMPGDB-KWQUQPGISA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 898 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 101 C
AC$CHROMATOGRAPHY: COLUMN_NAME Wakosil 5C18-200 2.0 mm X 250 mm (Wako)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 9/91 at 0 min, 11/89 at 60 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.753 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C54H87N3O35
MS$FOCUSED_ION: DERIVATIVE_MASS 1337.51201
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1338.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0009042020-34f8735af5dbbfe53516
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  314.3 1445 29
  324.9 9716 193
  325.5 2387 47
  365.5 8682 173
  366.4 11990 238
  370.2 4307 86
  370.9 50240 999
  371.5 15800 314
  413.2 1144 23
  457.2 1013 20
  470.7 1143 23
  498.1 2043 41
  498.9 1105 22
  509.9 1047 21
  516.9 5572 111
  527.2 6345 126
  528.1 11980 238
  528.7 1944 39
  573.5 15470 308
  574.4 9951 198
  659.6 3518 70
  660.4 2822 56
  689.3 7009 139
  690.1 12210 243
  690.7 1045 21
  706.3 1082 22
  720.5 1242 25
  735.1 1390 28
  736.3 4227 84
  800.0 1049 21
  820.8 1419 28
  821.5 9154 182
  822.4 11960 238
  835.8 1920 38
  852.0 1875 37
  852.8 1101 22
  897.3 3127 62
  898.7 1261 25
  968.0 1700 34
  1059.9 1211 24
  1060.7 1556 31
  1206.7 1141 23
//

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