ACCESSION: MSBNK-Fukuyama_Univ-FU000211
RECORD_TITLE: Man4GlcNAc2-II; 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
COMMENT: [Chemical] Source; egg albumin

CH$NAME: Man4GlcNAc2-II
CH$NAME: Man-alpha-1-3Man-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: C₄₀H₆₈N₂O₃₁
CH$EXACT_MASS: 1072.38060
CH$SMILES: C(C(O)5)(OC(C(O)C5OC(C(O)6)OC(C(C(O)6)O)CO)OCC(C1O)OC(OC(C4O)C(OC(C4NC(C)=O)OC(C(O)3)C(CO)OC(C3NC(C)=O)O)CO)C(O)C1OC(C2O)OC(C(C(O)2)O)CO)CO
CH$IUPAC: InChI=1S/C40H68N2O31/c1-9(48)41-17-23(54)31(14(6-46)64-35(17)62)70-36-18(42-10(2)49)24(55)32(15(7-47)68-36)71-40-30(61)34(73-39-28(59)26(57)20(51)12(4-44)67-39)22(53)16(69-40)8-63-37-29(60)33(21(52)13(5-45)65-37)72-38-27(58)25(56)19(50)11(3-43)66-38/h11-40,43-47,50-62H,3-8H2,1-2H3,(H,41,48)(H,42,49)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35-,36+,37+,38-,39-,40+/m1/s1
CH$LINK: CHEMSPIDER 24606138
CH$LINK: KEGG G01170
CH$LINK: INCHIKEY JLIYCCOXPQPUOY-UEXZJQTBSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 25.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 19.511 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C49H79N3O32
MS$FOCUSED_ION: DERIVATIVE_MASS 1221.46467
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1222.10
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-3092011050-579e94f375c5bc5ed461
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  324.3 2062 12
  325.1 2369 14
  365.0 2813 16
  365.6 15450 89
  366.5 2790 16
  370.1 8020 46
  370.8 50810 294
  371.5 6915 40
  372.3 2934 17
  486.7 2702 16
  526.7 1873 11
  527.4 18800 109
  528.3 8122 47
  573.0 8545 49
  573.9 19000 110
  574.6 4169 24
  688.6 7849 45
  689.5 37190 215
  690.2 14970 87
  691.1 3814 22
  735.0 2019 12
  735.6 10940 63
  850.3 7642 44
  851.0 45820 265
  851.9 85330 494
  852.8 20550 119
  853.4 3970 23
  896.5 7961 46
  897.2 16210 94
  898.0 23310 135
  898.9 9325 54
  899.5 2017 12
  1058.1 5721 33
  1058.9 48820 283
  1059.4 1732 10
  1059.9 67310 390
  1060.7 29100 168
  1061.5 2973 17
  1220.1 44570 258
  1221.0 109800 636
  1221.9 172600 999
  1222.8 53610 310
  1223.5 8098 47
//