ACCESSION: MSBNK-Fukuyama_Univ-FU000247
RECORD_TITLE: Man2GlcNAcFucGlcNAc; 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$NAME: Man2GlcNAcFucGlcNAc
CH$NAME: Man-alpha-1-6Man-beta-1-4GlcNAc-beta-1-4(Fuc-alpha-1-3)GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C₃₄H₅₈N₂O₂₅
CH$EXACT_MASS: 894.33287
CH$SMILES: C(C(OC(C(CO)5)C(C(C(O)O5)NC(C)=O)OC(O4)C(O)C(O)C(O)C4C)3)(C(C(C(CO)O3)OC(C(O)2)OC(C(O)C2O)COC(C(O)1)OC(C(O)C(O)1)CO)O)NC(C)=O
CH$IUPAC: InChI=1S/C34H58N2O25/c1-8-17(42)21(46)25(50)33(54-8)61-29-16(36-10(3)41)30(52)55-13(6-39)28(29)60-31-15(35-9(2)40)20(45)27(12(5-38)57-31)59-34-26(51)23(48)19(44)14(58-34)7-53-32-24(49)22(47)18(43)11(4-37)56-32/h8,11-34,37-39,42-52H,4-7H2,1-3H3,(H,35,40)(H,36,41)/t8-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34-/m0/s1
CH$LINK: CHEMSPIDER 24606150
CH$LINK: INCHIKEY RMTBNYGUARXAMT-GGDROOSUSA-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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C
AC$CHROMATOGRAPHY: COLUMN_NAME Wakosil 5C18-200 2.0 mm X 250 mm (Wako)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 23.586 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C43H69N3O26
MS$FOCUSED_ION: DERIVATIVE_MASS 1043.41693
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1044.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9000010010-115e1217c17173c4570e
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  371.4 1894 71
  516.2 878.0 33
  517.2 2735 102
  527.6 4292 160
  528.4 2923 109
  573.5 786.0 29
  673.5 3228 120
  674.2 1143 43
  735.6 1201 45
  851.4 561.0 21
  881.8 1171 44
  882.6 1473 55
  897.3 2403 90
  898.2 3247 121
  899.0 2666 99
  998.4 676.0 25
  1042.9 10550 393
  1043.6 24720 921
  1044.4 26810 999
  1045.1 1869 70
//