ACCESSION: MSBNK-Fukuyama_Univ-FU000246
RECORD_TITLE: XylManGlcNAcFucGlcNAc; LC-ESI-QQ; MS2; CE:30V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 27.695 min
AC$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$SPLASH: splash10-00dj-0009541100-bd6b57b1c45568c3b51a
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  324.6 897.0 32
  325.2 909.0 33
  365.2 1690 61
  365.9 11070 397
  366.5 1290 46
  370.2 5073 182
  370.9 27840 999
  371.6 3837 138
  372.5 1390 50
  486.6 588.0 21
  497.2 7432 267
  497.9 21570 774
  498.6 894.0 32
  511.2 945.0 34
  513.4 720.0 26
  516.4 4260 153
  517.3 1776 64
  527.4 1659 60
  573.0 2555 92
  573.7 10900 391
  574.5 3628 130
  575.4 935.0 34
  642.9 579.0 21
  643.7 3057 110
  644.5 620.0 22
  688.9 812.0 29
  690.0 1379 49
  705.3 635.0 23
  717.4 581.0 21
  719.6 2463 88
  734.6 750.0 27
  735.4 2511 90
  736.2 4388 157
  867.6 1441 52
  868.5 1487 53
  882.6 1322 47
  1013.2 1399 50
  1014.2 2530 91
  1015.0 602.0 22
//