ACCESSION: MSBNK-Fukuyama_Univ-FU000249
RECORD_TITLE: Man2GlcNAcFucGlcNAc; 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$NAME: Man2GlcNAcFucGlcNAc
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 23.771 min
AC$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$SPLASH: splash10-00xr-0009010000-df385ddc2544d2cc5001
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  307.9 298.0 23
  324.7 5650 439
  325.4 3927 305
  350.3 368.0 29
  354.3 694.0 54
  365.6 12860 999
  366.2 2539 197
  370.4 8076 627
  371.2 11660 906
  371.8 736.0 57
  384.2 345.0 27
  414.3 516.0 40
  421.2 299.0 23
  487.3 840.0 65
  509.5 793.0 62
  516.9 641.0 50
  527.7 3487 271
  528.6 720.0 56
  532.2 422.0 33
  533.4 413.0 32
  573.3 1887 147
  574.2 1164 90
  595.9 395.0 31
  642.6 438.0 34
  654.2 274.0 21
  672.6 736.0 57
  673.6 477.0 37
  674.2 486.0 38
  674.8 884.0 69
  689.4 941.0 73
  694.0 533.0 41
  698.0 355.0 28
  736.0 573.0 45
  736.6 778.0 60
  788.7 748.0 58
  833.4 430.0 33
//