ACCESSION: MSBNK-Fukuyama_Univ-FU000175
RECORD_TITLE: GalGlcNAcMan3GlcNAc2-I; 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$NAME: GalGlcNAcMan3GlcNAc2-I
CH$NAME: Gal-beta-1-4GlcNAc-beta-1-2Man-alpha-1-6(Man-alpha-1-3)Man-beta-1-4GlcNAc-beta1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C₄₈H₈₁N₃O₃₆
CH$EXACT_MASS: 1275.45998
CH$SMILES: C(C(OC(C7O)OC(CO)C(C(O)7)O)1)(CO)OC(OC(C2OCC(O3)C(C(OC(C6O)OC(CO)C(C6O)O)C(O)C3OC(C5CO)C(O)C(NC(C)=O)C(O5)OC(C(CO)4)C(C(NC(C)=O)C(O)O4)O)O)C(C(O)C(CO)O2)O)C(NC(C)=O)C1O
CH$IUPAC: InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(17(7-55)76-42(21)74)83-43-22(50-12(2)59)29(66)39(19(9-57)80-43)85-47-36(73)40(86-46-35(72)32(69)25(62)15(5-53)78-46)27(64)20(82-47)10-75-48-41(33(70)26(63)16(6-54)79-48)87-44-23(51-13(3)60)30(67)38(18(8-56)81-44)84-45-34(71)31(68)24(61)14(4-52)77-45/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35+,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46-,47+,48+/m1/s1
CH$LINK: CHEMSPIDER 24606126
CH$LINK: KEGG G00735
CH$LINK: INCHIKEY OGFVOAQTTIHERB-ITFZWLBUSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 23.494 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B 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$SPLASH: splash10-00di-1000900000-62256cf31f3d2e3cb6d7
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  365.2 3827 12
  365.8 19180 58
  371.1 4122 13
  527.3 3778 12
  689.3 4503 14
  690.3 3395 10
  897.1 3780 12
  897.7 13700 42
  898.7 3295 10
  1053.6 10350 32
  1054.5 20670 63
  1055.4 12820 39
  1058.1 7722 24
  1058.9 42570 130
  1059.9 54860 167
  1060.6 27370 83
  1061.3 10730 33
  1422.7 88180 268
  1423.6 230900 703
  1424.5 328100 999
  1425.4 235100 716
  1426.1 81720 249
  1426.8 7178 22
//