ACCESSION: MSBNK-Fukuyama_Univ-FU000176
RECORD_TITLE: GalGlcNAcMan3GlcNAc2-I; 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

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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 23.485 min
AC$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$SPLASH: splash10-00di-5000900000-a9ec63b55c17211c1d58
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  365.1 11100 65
  365.8 22610 131
  366.7 2394 14
  370.4 3469 20
  371.3 5991 35
  526.9 3082 18
  527.7 9900 58
  572.9 2089 12
  573.7 5641 33
  688.8 6671 39
  689.4 2067 12
  689.9 8121 47
  691.5 1801 10
  735.2 2274 13
  852.0 1732 10
  896.0 2310 13
  897.0 12450 72
  898.1 13590 79
  899.2 2841 17
  1052.8 5646 33
  1053.6 20740 121
  1054.2 3082 18
  1054.7 44750 260
  1055.4 9084 53
  1056.1 6665 39
  1057.7 1724 10
  1058.3 30220 176
  1059.2 73850 429
  1060.2 109600 637
  1061.1 27430 160
  1061.8 1758 10
  1261.8 3262 19
  1263.3 3399 20
  1389.5 1923 11
  1422.2 5943 35
  1422.8 46220 269
  1423.6 149500 869
  1424.2 33410 194
  1424.8 171800 999
  1425.7 106200 618
  1426.4 14720 86
//