ACCESSION: MSBNK-Fukuyama_Univ-FU000250
RECORD_TITLE: ManXylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:20V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 25.363 min
AC$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$SPLASH: splash10-004i-0900000000-e7e1176680df4c971521
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  365.7 9496 7
  370.4 8779 6
  371.2 25050 18
  498.1 11310 8
  516.8 44790 32
  517.5 11470 8
  573.8 7640 5
  659.1 27490 19
  659.8 81140 57
  660.5 28800 20
  805.3 17890 13
  806.2 20280 14
  867.5 10240 7
  868.4 12610 9
  1013.4 34100 24
  1014.4 39600 28
  1028.8 13510 10
  1029.5 53490 38
  1030.4 70190 50
  1043.2 9387 7
  1044.1 15610 11
  1174.8 301500 213
  1175.5 1286000 910
  1176.5 1411000 999
  1177.1 77970 55
  1178.0 9463 7
//