ACCESSION: MSBNK-Fukuyama_Univ-FU000248
RECORD_TITLE: Man2GlcNAcFucGlcNAc; 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$NAME: Man2GlcNAcFucGlcNAc
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 23.375 min
AC$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$SPLASH: splash10-00fr-0009071220-5cbdf323513cbeb8b168
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  324.6 1645 117
  349.3 375.0 27
  365.8 6157 437
  366.4 2564 182
  370.6 14060 999
  371.3 4245 302
  486.6 355.0 25
  487.3 1181 84
  498.9 554.0 39
  505.4 529.0 38
  511.3 991.0 70
  516.9 495.0 35
  517.6 1753 125
  527.3 3403 242
  528.1 10330 734
  528.8 570.0 41
  532.9 467.0 33
  570.9 442.0 31
  573.2 1113 79
  573.8 4103 292
  574.7 387.0 27
  613.1 655.0 47
  625.2 494.0 35
  669.2 376.0 27
  671.0 539.0 38
  671.9 426.0 30
  673.2 784.0 56
  674.1 1419 101
  674.8 396.0 28
  735.6 4474 318
  736.6 2546 181
  767.3 537.0 38
  816.5 291.0 21
  845.5 353.0 25
  851.4 533.0 38
  879.6 492.0 35
  880.6 414.0 29
  881.4 436.0 31
  882.2 1028 73
  883.0 495.0 35
  897.9 2606 185
  898.6 450.0 32
  1042.7 377.0 27
  1043.9 642.0 46
  1045.2 303.0 22
//