ACCESSION: MSBNK-Fukuyama_Univ-FU000252
RECORD_TITLE: ManXylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:40V; ODS
DATE: 2016.01.19 (Created 2009.08.28, 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; carrot glycoprotein

CH$NAME: ManXylManGlcNAcFucGlcNAc
CH$NAME: Man-alpha-1-6(Xyl-beta-1-2)Man-beta-1-4GlcNAc-beta-1-4(Fuc-alpha-1-3)GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C₃₉H₆₆N₂O₂₉
CH$EXACT_MASS: 1026.37512
CH$SMILES: C(C(O)4)(C(OC(OC(C(OC(O6)C(O)C(C(C6C)O)O)5)C(CO)OC(O)C(NC(C)=O)5)C4NC(C)=O)CO)OC(O1)C(OC(O3)C(C(O)C(C3)O)O)C(O)C(C1COC(O2)C(C(C(C2CO)O)O)O)O
CH$IUPAC: InChI=1S/C39H66N2O29/c1-9-19(48)24(53)29(58)38(62-9)69-32-18(41-11(3)46)34(59)63-15(6-44)31(32)68-35-17(40-10(2)45)23(52)30(14(5-43)65-35)67-39-33(70-37-27(56)20(49)12(47)7-60-37)26(55)22(51)16(66-39)8-61-36-28(57)25(54)21(50)13(4-42)64-36/h9,12-39,42-44,47-59H,4-8H2,1-3H3,(H,40,45)(H,41,46)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27+,28-,29-,30+,31+,32+,33-,34+,35-,36-,37-,38-,39-/m0/s1
CH$LINK: CHEMSPIDER 24606151
CH$LINK: INCHIKEY UNMLVGNWZDHBRA-PVSFMIOHSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 V
AC$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$CHROMATOGRAPHY: COLUMN_NAME Wakosil 5C18-200 2.0 mm X 250 mm (Wako)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 9/91 at 0 min, 11/89 at 60 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 25.355 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C48H77N3O30
MS$FOCUSED_ION: DERIVATIVE_MASS 1175.45919
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1176.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0009131000-fa64dd5b69213cfebbf8
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  314.1 6765 11
  324.9 77010 121
  325.6 8410 13
  365.3 53450 84
  366.0 246100 387
  366.6 18990 30
  370.3 30060 47
  370.9 635000 999
  371.5 49830 78
  487.0 16420 26
  497.2 24160 38
  497.9 95180 150
  498.6 18240 29
  516.6 29530 46
  517.5 11500 18
  527.1 16370 26
  527.7 134700 212
  528.4 31350 49
  533.1 7611 12
  573.2 63080 99
  574.0 157000 247
  574.7 17680 28
  659.2 43220 68
  660.0 82120 129
  660.7 11580 18
  673.1 7668 12
  674.1 9057 14
  689.9 17820 28
  690.6 6820 11
  735.4 21250 33
  736.2 39530 62
  806.1 7779 12
  868.3 10270 16
//