ACCESSION: MSBNK-Fukuyama_Univ-FU000212
RECORD_TITLE: Man4GlcNAc2-II; LC-ESI-QQ; MS2; CE:30V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 19.645 min
AC$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$SPLASH: splash10-0fk9-3028064190-db69ee1eaf44d753648f
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  324.5 11400 112
  325.4 3348 33
  365.1 7249 71
  365.8 46410 456
  366.7 5563 55
  370.2 23260 228
  370.9 101700 999
  371.6 4553 45
  372.2 2943 29
  487.1 2209 22
  526.8 6752 66
  527.4 47440 466
  528.2 20030 197
  532.3 4320 42
  533.0 3590 35
  573.0 15370 151
  573.7 29610 291
  574.4 10730 105
  575.1 3066 30
  688.6 8629 85
  689.3 49080 482
  690.0 26060 256
  690.9 10350 102
  734.9 8934 88
  735.5 2139 21
  736.1 10650 105
  737.2 3090 30
  850.5 14830 146
  851.1 59770 587
  852.0 62420 613
  852.8 18490 182
  896.9 12780 126
  897.9 26840 264
  898.6 11450 112
  899.4 3154 31
  1058.3 11450 112
  1059.2 31730 312
  1060.1 28260 278
  1060.9 10660 105
  1061.6 2341 23
  1220.2 8340 82
  1221.0 13610 134
  1221.8 18940 186
  1222.8 12640 124
//