ACCESSION: MSBNK-Fukuyama_Univ-FU000010
RECORD_TITLE: Man3GlcNAc; LC-ESI-QQ; MS2; CE:15V; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15.0 V
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 24.638 min
AC$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$SPLASH: splash10-0a4i-0000001090-12f905daaa58a6d6a90e
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  370.8 6028 50
  532.4 4242 35
  694.1 4070 34
  694.8 19710 164
  695.7 7652 64
  856.1 57580 480
  857.0 119800 999
  858.0 43040 359
  858.7 10460 87
//