ACCESSION: MSBNK-Fukuyama_Univ-FU000011
RECORD_TITLE: Man3GlcNAc; LC-ESI-QQ; MS2; CE:20V; ODS
DATE: 2016.01.19 (Created 2009.02.18, modified 2011.05.06)
AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
LICENSE: CC BY-SA

CH$NAME: Man3GlcNAc
CH$NAME: Man-alpha-1-6(Man-alpha-1-3)Man-beta-1-4GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
CH$FORMULA: C₂₆H₄₅NO₂₁
CH$EXACT_MASS: 707.24841
CH$SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C26H45NO21/c1-6(31)27-11-15(35)21(9(4-30)43-23(11)41)47-26-20(40)22(48-25-19(39)17(37)13(33)8(3-29)45-25)14(34)10(46-26)5-42-24-18(38)16(36)12(32)7(2-28)44-24/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25-,26+/m1/s1
CH$LINK: INCHIKEY VEJMLLWTNKQWKM-SHYLFXLQSA-N
CH$LINK: PUBCHEM CID:91847141
CH$LINK: CHEMSPIDER 24606098
CH$LINK: KEGG G00309

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 100C
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$CHROMATOGRAPHY: RETENTION_TIME 24.722 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C35H56N2O22
MS$FOCUSED_ION: DERIVATIVE_MASS 856.33247
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 857.30
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0004036090-6a34a54af45a1e250ee7
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  324.6 3207 75
  325.6 1795 42
  370.4 11970 279
  371.1 27010 629
  371.9 8369 195
  487.0 1275 30
  531.9 1219 28
  532.5 18420 429
  533.3 12990 303
  534.1 3312 77
  648.7 1111 26
  649.9 884.0 21
  694.0 11360 265
  694.8 42090 980
  695.6 13200 307
  696.3 4494 105
  855.9 13990 326
  856.7 30640 714
  857.6 42890 999
  858.4 11610 270
//