MassBank Record: FU000178

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GalGlcNAcMan3GlcNAc2-II; LC-ESI-QQ; MS2; CE:20V; Amide

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

ACCESSION: FU000178
RECORD_TITLE: GalGlcNAcMan3GlcNAc2-II; LC-ESI-QQ; MS2; CE:20V; 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

CH$NAME: GalGlcNAcMan3GlcNAc2-II
CH$NAME: Man-alpha-1-6(Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-3)Man-beta-1-4GlcNAc-beta1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Hybrid type
CH$FORMULA: C48H81N3O36
CH$EXACT_MASS: 1275.45998000000008687493391335010528564453125
CH$SMILES: C(O)C(O1)C(C(O)C(OC(O7)C(NC(C)=O)C(C(C7CO)OC(O6)C(C(C(O)C(CO)6)O)O)O)C1OC(C(O)3)C(C(OC(OC(C(O)5)C(OC(C5NC(C)=O)OC(C4CO)C(O)C(NC(C)=O)C(O4)O)CO)3)COC(O2)C(O)C(O)C(O)C(CO)2)O)O
CH$IUPAC: InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(17(7-55)76-42(21)74)83-43-22(50-12(2)59)29(66)39(19(9-57)80-43)85-47-36(73)40(27(64)20(82-47)10-75-45-34(71)31(68)24(61)14(4-52)77-45)86-48-41(33(70)26(63)16(6-54)79-48)87-44-23(51-13(3)60)30(67)38(18(8-56)81-44)84-46-35(72)32(69)25(62)15(5-53)78-46/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,47+,48-/m1/s1
CH$LINK: CHEMSPIDER 24606127
CH$LINK: INCHIKEY XAQRHAPNJNVSNV-ITWWESPWSA-N
CH$LINK: KEGG G00412

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 24.126 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C57H92N4O37
MS$FOCUSED_ION: DERIVATIVE_MASS 1424.54404
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1426.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-1000900000-28796ee6a90cbbdcfb03
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  364.5 1160 11
  365.1 4351 41
  365.9 3213 30
  370.4 1129 11
  371.2 1807 17
  526.9 1612 15
  573.3 1597 15
  574.4 3540 33
  689.1 1727 16
  734.7 1400 13
  897.1 4612 43
  898.0 7719 72
  898.8 1328 12
  1053.2 1905 18
  1054.0 5844 55
  1054.9 2446 23
  1057.4 1330 12
  1058.5 5915 55
  1059.3 18050 169
  1060.0 3867 36
  1060.7 11310 106
  1061.3 1941 18
  1261.7 4239 40
  1263.1 2547 24
  1378.4 1158 11
  1422.4 4987 47
  1423.1 53860 505
  1423.9 106600 999
  1424.8 89770 841
  1425.7 63680 597
  1426.3 5094 48
  1426.9 1327 12
//