ACCESSION: MSBNK-Fukuyama_Univ-FU000245
RECORD_TITLE: XylManGlcNAcFucGlcNAc; 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$NAME: XylManGlcNAcFucGlcNAc
CH$NAME: Xyl-beta-1-2Man-beta1-4GlcNAc-beta-1-4(Fuc-alpha-1-3)GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; Complex type
CH$FORMULA: C₃₃H₅₆N₂O₂₄
CH$EXACT_MASS: 864.32230
CH$SMILES: C(C4O)(C(OC(C(O)5)OCC(O)C5O)C(OC4CO)OC(C3CO)C(O)C(C(O3)OC(C1OC(O2)C(O)C(O)C(C(C)2)O)C(OC(O)C1NC(C)=O)CO)NC(C)=O)O
CH$IUPAC: InChI=1S/C33H56N2O24/c1-8-17(42)21(46)24(49)32(52-8)58-27-16(35-10(3)40)29(50)53-14(6-38)26(27)57-30-15(34-9(2)39)20(45)25(13(5-37)55-30)56-33-28(22(47)19(44)12(4-36)54-33)59-31-23(48)18(43)11(41)7-51-31/h8,11-33,36-38,41-50H,4-7H2,1-3H3,(H,34,39)(H,35,40)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22-,23+,24-,25+,26+,27+,28-,29+,30-,31-,32-,33-/m0/s1
CH$LINK: CHEMSPIDER 24606149
CH$LINK: INCHIKEY YZUGNJJKBIRSES-AJNUFMRMSA-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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 898 L/Hr
AC$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$CHROMATOGRAPHY: RETENTION_TIME 27.712 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C42H67N3O25
MS$FOCUSED_ION: DERIVATIVE_MASS 1013.40636
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1014.00
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-9000100010-1784a9dd5bc3501d9f21
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  365.8 1944 42
  370.4 1525 33
  371.1 5645 123
  497.0 1734 38
  497.8 9187 200
  498.5 1937 42
  516.1 2329 51
  516.9 4741 103
  517.5 752.0 16
  573.6 2044 45
  574.3 1014 22
  643.0 1065 23
  643.6 1668 36
  644.4 1013 22
  705.5 551.0 12
  719.9 1627 36
  720.7 948.0 21
  735.7 3395 74
  736.6 1244 27
  848.9 539.0 12
  866.7 941.0 21
  867.4 4638 101
  868.5 4361 95
  869.5 1415 31
  880.8 1407 31
  881.6 3383 74
  882.6 1943 42
  966.9 824.0 18
  968.0 654.0 14
  968.9 513.0 11
  1012.6 13350 291
  1013.4 45780 999
  1014.0 4774 104
  1014.5 43190 942
  1015.4 7335 160
  1016.0 822.0 18
//